methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate

C28H35ClN4O5 — CID 68651856

IUPACmethyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate
SMILESCOC(=O)NC(C)c1nc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C
InChIInChI=1S/C28H35ClN4O5/c1-17(2)38-25-11-10-21(15-23(25)29)27(35)31-22(12-13-34)14-19-6-8-20(9-7-19)24-16-33(4)26(32-24)18(3)30-28(36)37-5/h6-11,15-18,22,34H,12-14H2,1-5H3,(H,30,36)(H,31,35)
InChIKeyCFUCAPDSJUWMED-UHFFFAOYSA-N
MW543.06 g/mol
LogP4.67
Rot. Bonds11

About methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate

methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate (PubChem CID 68651856) has the molecular formula C28H35ClN4O5 and a molecular weight of 543.06 g/mol. Its IUPAC name is methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate
PubChem CID68651856
Molecular FormulaC28H35ClN4O5
Molecular Weight543.06 g/mol
Exact Mass542.23
IUPAC Namemethyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate
SMILESCOC(=O)NC(C)c1nc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C
InChIInChI=1S/C28H35ClN4O5/c1-17(2)38-25-11-10-21(15-23(25)29)27(35)31-22(12-13-34)14-19-6-8-20(9-7-19)24-16-33(4)26(32-24)18(3)30-28(36)37-5/h6-11,15-18,22,34H,12-14H2,1-5H3,(H,30,36)(H,31,35)
InChIKeyCFUCAPDSJUWMED-UHFFFAOYSA-N
XLogP4.67
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.06
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 70973511
N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide
CID 68559102
3-chloro-N-[(2S)-4-hydroxy-1-[4-[1-methyl-2-[1-(sulfonylamino)ethyl]imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
CID 89090892
N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 23630050
N-[1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 67277848
N-[(2S)-1-[4-[2-[(1R)-1-acetamido-3-amino-3-oxopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 23630051
3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 11497387
N-[(2S)-1-[4-[2-[(1R)-1-acetamido-2-hydroxyethyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 23629894
3-chloro-N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 11699157
3-chloro-N-[4-hydroxy-1-[4-[1-methyl-2-[(1R)-1-(2-oxopyrrolidin-1-yl)ethyl]imidazol-4-yl]phenyl]butan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 69042746
N-[1-[4-[2-[(1S)-1-acetamidoethyl]-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 69046098
3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 173146094

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate?
The IUPAC name of methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate (CID 68651856) is methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate is COC(=O)NC(C)c1nc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C.
What is the InChIKey of methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate?
The InChIKey is CFUCAPDSJUWMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O5/c1-17(2)38-25-11-10-21(15-23(25)29)27(35)31-22(12-13-34)14-19-6-8-20(9-7-19)24-16-33(4)26(32-24)18(3)30-28(36)37-5/h6-11,15-18,22,34H,12-14H2,1-5H3,(H,30,36)(H,31,35).
What are the key properties of methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate?
methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate has a molecular weight of 543.06 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 68651856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).