1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea

C43H54N4O6 — CID 146240043

IUPAC1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea
SMILESCc1c(COc2ccc(CNCCNC(=O)N[C@@H](COCC(C)C)C(O)OCC(C)C)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C43H54N4O6/c1-30(2)25-50-29-40(42(48)53-26-31(3)4)47-43(49)46-20-19-45-24-36-17-18-38(22-41(36)52-27-34-12-9-11-33(21-34)23-44)51-28-37-15-10-16-39(32(37)5)35-13-7-6-8-14-35/h6-18,21-22,30-31,40,42,45,48H,19-20,24-29H2,1-5H3,(H2,46,47,49)/t40-,42?/m0/s1
InChIKeyYUOHTCPJDJAFQH-UJGAEZNTSA-N
MW722.93 g/mol
LogP7.11
Rot. Bonds21

About 1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea

1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea (PubChem CID 146240043) has the molecular formula C43H54N4O6 and a molecular weight of 722.93 g/mol. Its IUPAC name is 1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea
PubChem CID146240043
Molecular FormulaC43H54N4O6
Molecular Weight722.93 g/mol
Exact Mass722.40
IUPAC Name1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea
SMILESCc1c(COc2ccc(CNCCNC(=O)N[C@@H](COCC(C)C)C(O)OCC(C)C)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C43H54N4O6/c1-30(2)25-50-29-40(42(48)53-26-31(3)4)47-43(49)46-20-19-45-24-36-17-18-38(22-41(36)52-27-34-12-9-11-33(21-34)23-44)51-28-37-15-10-16-39(32(37)5)35-13-7-6-8-14-35/h6-18,21-22,30-31,40,42,45,48H,19-20,24-29H2,1-5H3,(H2,46,47,49)/t40-,42?/m0/s1
InChIKeyYUOHTCPJDJAFQH-UJGAEZNTSA-N
XLogP7.11
TPSA134.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate
CID 175168684
2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid
CID 135369295
(3R)-3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
CID 118434871
(2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 118434995
methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate
CID 118434905
4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide
CID 163941886
(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 118434958
(3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid
CID 123888369
methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate
CID 164575777
N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide
CID 118434860
3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid
CID 118455333
3-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]benzonitrile
CID 163212059

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea?
The IUPAC name of 1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea (CID 146240043) is 1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea.
What is the SMILES notation for 1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea?
The canonical SMILES for 1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea is Cc1c(COc2ccc(CNCCNC(=O)N[C@@H](COCC(C)C)C(O)OCC(C)C)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1.
What is the InChIKey of 1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea?
The InChIKey is YUOHTCPJDJAFQH-UJGAEZNTSA-N. The full InChI is InChI=1S/C43H54N4O6/c1-30(2)25-50-29-40(42(48)53-26-31(3)4)47-43(49)46-20-19-45-24-36-17-18-38(22-41(36)52-27-34-12-9-11-33(21-34)23-44)51-28-37-15-10-16-39(32(37)5)35-13-7-6-8-14-35/h6-18,21-22,30-31,40,42,45,48H,19-20,24-29H2,1-5H3,(H2,46,47,49)/t40-,42?/m0/s1.
What are the key properties of 1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea?
1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea has a molecular weight of 722.93 g/mol, XLogP of 7.11, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea is sourced from PubChem (CID 146240043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).