(3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate

C65H80F2N10O12 — CID 158078293

IUPAC(3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC(=O)N(C)C)c2)c1.CN(C)C(=O)Oc1cccc(C#N)c1.COC(=O)N(C)C.COC(=O)Nc1cccc(CN)c1.N#Cc1cccc(O)c1
InChIInChI=1S/C35H44F2N4O5.C10H10N2O2.C9H12N2O2.C7H5NO.C4H9NO2/c1-6-11-41(12-7-2)34(44)27-14-23(3)13-26(19-27)33(43)39-31(18-25-15-28(36)20-29(37)16-25)32(42)22-38-21-24-9-8-10-30(17-24)46-35(45)40(4)5;1-12(2)10(13)14-9-5-3-4-8(6-9)7-11;1-13-9(12)11-8-4-2-3-7(5-8)6-10;8-5-6-2-1-3-7(9)4-6;1-5(2)4(6)7-3/h8-10,13-17,19-20,31-32,38,42H,6-7,11-12,18,21-22H2,1-5H3,(H,39,43);3-6H,1-2H3;2-5H,6,10H2,1H3,(H,11,12);1-4,9H;1-3H3/t31-,32+;;;;/m0..../s1
InChIKeyFMQDNDPEGNEGMG-GIWQIHLPSA-N
MW1231.41 g/mol
LogP9.61
Rot. Bonds18

About (3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate

(3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate (PubChem CID 158078293) has the molecular formula C65H80F2N10O12 and a molecular weight of 1231.41 g/mol. Its IUPAC name is (3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name(3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate
PubChem CID158078293
Molecular FormulaC65H80F2N10O12
Molecular Weight1231.41 g/mol
Exact Mass1230.59
IUPAC Name(3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC(=O)N(C)C)c2)c1.CN(C)C(=O)Oc1cccc(C#N)c1.COC(=O)N(C)C.COC(=O)Nc1cccc(CN)c1.N#Cc1cccc(O)c1
InChIInChI=1S/C35H44F2N4O5.C10H10N2O2.C9H12N2O2.C7H5NO.C4H9NO2/c1-6-11-41(12-7-2)34(44)27-14-23(3)13-26(19-27)33(43)39-31(18-25-15-28(36)20-29(37)16-25)32(42)22-38-21-24-9-8-10-30(17-24)46-35(45)40(4)5;1-12(2)10(13)14-9-5-3-4-8(6-9)7-11;1-13-9(12)11-8-4-2-3-7(5-8)6-10;8-5-6-2-1-3-7(9)4-6;1-5(2)4(6)7-3/h8-10,13-17,19-20,31-32,38,42H,6-7,11-12,18,21-22H2,1-5H3,(H,39,43);3-6H,1-2H3;2-5H,6,10H2,1H3,(H,11,12);1-4,9H;1-3H3/t31-,32+;;;;/m0..../s1
InChIKeyFMQDNDPEGNEGMG-GIWQIHLPSA-N
XLogP9.61
TPSA302.45 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001231.41
LogP ≤ 59.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze (3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate with MolForge

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Related Compounds

methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate
CID 58802805
3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate
CID 159406963
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid
CID 21094716
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69413509
1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methanesulfonamido)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58966753
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68832438
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(4-hydroxybut-1-ynyl)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69414250
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68831992
[3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69319332

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate?
The IUPAC name of (3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate (CID 158078293) is (3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate.
What is the SMILES notation for (3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate?
The canonical SMILES for (3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC(=O)N(C)C)c2)c1.CN(C)C(=O)Oc1cccc(C#N)c1.COC(=O)N(C)C.COC(=O)Nc1cccc(CN)c1.N#Cc1cccc(O)c1.
What is the InChIKey of (3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate?
The InChIKey is FMQDNDPEGNEGMG-GIWQIHLPSA-N. The full InChI is InChI=1S/C35H44F2N4O5.C10H10N2O2.C9H12N2O2.C7H5NO.C4H9NO2/c1-6-11-41(12-7-2)34(44)27-14-23(3)13-26(19-27)33(43)39-31(18-25-15-28(36)20-29(37)16-25)32(42)22-38-21-24-9-8-10-30(17-24)46-35(45)40(4)5;1-12(2)10(13)14-9-5-3-4-8(6-9)7-11;1-13-9(12)11-8-4-2-3-7(5-8)6-10;8-5-6-2-1-3-7(9)4-6;1-5(2)4(6)7-3/h8-10,13-17,19-20,31-32,38,42H,6-7,11-12,18,21-22H2,1-5H3,(H,39,43);3-6H,1-2H3;2-5H,6,10H2,1H3,(H,11,12);1-4,9H;1-3H3/t31-,32+;;;;/m0..../s1.
What are the key properties of (3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate?
(3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate has a molecular weight of 1231.41 g/mol, XLogP of 9.61, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate is sourced from PubChem (CID 158078293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).