1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea

C24H31N3O4 — CID 55834664

IUPAC1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(OC)c(C(C)NC(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C24H31N3O4/c1-17(21-16-20(30-2)12-13-22(21)31-3)25-24(29)26-19-10-8-18(9-11-19)23(28)27-14-6-4-5-7-15-27/h8-13,16-17H,4-7,14-15H2,1-3H3,(H2,25,26,29)
InChIKeyPGGYWDNGTZINBO-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.60
Rot. Bonds6

About 1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea

1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea (PubChem CID 55834664) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
PubChem CID55834664
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(OC)c(C(C)NC(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C24H31N3O4/c1-17(21-16-20(30-2)12-13-22(21)31-3)25-24(29)26-19-10-8-18(9-11-19)23(28)27-14-6-4-5-7-15-27/h8-13,16-17H,4-7,14-15H2,1-3H3,(H2,25,26,29)
InChIKeyPGGYWDNGTZINBO-UHFFFAOYSA-N
XLogP4.60
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea with MolForge

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Related Compounds

1-(4-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
CID 1289713
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]urea
CID 29038554
(3R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 51959136
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]urea
CID 97157167
3-(2,5-dimethoxyphenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 38018921
4-methoxy-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]benzamide
CID 46535547
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695744
1-(3-bromophenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 55696724
2-(4-methoxyphenoxy)-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 17196356
N-[1-(2,5-dimethoxyphenyl)ethyl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 55566682
1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 47033453
N-[1-(2,4-dimethoxyphenyl)ethyl]azocane-1-carboxamide
CID 87004692

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea?
The IUPAC name of 1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea (CID 55834664) is 1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea is COc1ccc(OC)c(C(C)NC(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea?
The InChIKey is PGGYWDNGTZINBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-17(21-16-20(30-2)12-13-22(21)31-3)25-24(29)26-19-10-8-18(9-11-19)23(28)27-14-6-4-5-7-15-27/h8-13,16-17H,4-7,14-15H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea?
1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea has a molecular weight of 425.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea is sourced from PubChem (CID 55834664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).