3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea

C28H30BrN3O4 — CID 42702110

IUPAC3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea
SMILESCOc1ccc(CN(C(=O)Nc2ccccc2Br)C2CCCCNC2=O)cc1OCc1ccccc1
InChIInChI=1S/C28H30BrN3O4/c1-35-25-15-14-21(17-26(25)36-19-20-9-3-2-4-10-20)18-32(24-13-7-8-16-30-27(24)33)28(34)31-23-12-6-5-11-22(23)29/h2-6,9-12,14-15,17,24H,7-8,13,16,18-19H2,1H3,(H,30,33)(H,31,34)
InChIKeyJEPRXSAFAHJQOV-UHFFFAOYSA-N
MW552.47 g/mol
LogP5.74
Rot. Bonds8

About 3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea

3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea (PubChem CID 42702110) has the molecular formula C28H30BrN3O4 and a molecular weight of 552.47 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea
PubChem CID42702110
Molecular FormulaC28H30BrN3O4
Molecular Weight552.47 g/mol
Exact Mass551.14
IUPAC Name3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea
SMILESCOc1ccc(CN(C(=O)Nc2ccccc2Br)C2CCCCNC2=O)cc1OCc1ccccc1
InChIInChI=1S/C28H30BrN3O4/c1-35-25-15-14-21(17-26(25)36-19-20-9-3-2-4-10-20)18-32(24-13-7-8-16-30-27(24)33)28(34)31-23-12-6-5-11-22(23)29/h2-6,9-12,14-15,17,24H,7-8,13,16,18-19H2,1H3,(H,30,33)(H,31,34)
InChIKeyJEPRXSAFAHJQOV-UHFFFAOYSA-N
XLogP5.74
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.47
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 1059014
3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 3938018
N-(2-oxoazepan-3-yl)-3-phenyl-N-[(4-phenylmethoxyphenyl)methyl]propanamide
CID 42699992
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 42466726
N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide
CID 42699373
N-(2-bromophenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 1288452
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide
CID 42278052
N-benzyl-2-methyl-N-(2-oxoazepan-3-yl)propanamide
CID 42700000
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylcyclopentanecarboxamide
CID 9118265
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
CID 26346233
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide
CID 11237553
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 4562686

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea?
The IUPAC name of 3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea (CID 42702110) is 3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea.
What is the SMILES notation for 3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea?
The canonical SMILES for 3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea is COc1ccc(CN(C(=O)Nc2ccccc2Br)C2CCCCNC2=O)cc1OCc1ccccc1.
What is the InChIKey of 3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea?
The InChIKey is JEPRXSAFAHJQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O4/c1-35-25-15-14-21(17-26(25)36-19-20-9-3-2-4-10-20)18-32(24-13-7-8-16-30-27(24)33)28(34)31-23-12-6-5-11-22(23)29/h2-6,9-12,14-15,17,24H,7-8,13,16,18-19H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea?
3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea has a molecular weight of 552.47 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea is sourced from PubChem (CID 42702110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).