1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea

C30H38N4O3 — CID 23642222

IUPAC1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea
SMILESO=C(NCCCO)Nc1ccc(CN2CCCN(Cc3ccc(OCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C30H38N4O3/c35-21-4-16-31-30(36)32-28-12-8-25(9-13-28)22-33-17-5-18-34(20-19-33)23-26-10-14-29(15-11-26)37-24-27-6-2-1-3-7-27/h1-3,6-15,35H,4-5,16-24H2,(H2,31,32,36)
InChIKeyULKJRQNJLXDAOU-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.48
Rot. Bonds11

About 1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea

1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea (PubChem CID 23642222) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea
PubChem CID23642222
Molecular FormulaC30H38N4O3
Molecular Weight502.66 g/mol
Exact Mass502.29
IUPAC Name1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea
SMILESO=C(NCCCO)Nc1ccc(CN2CCCN(Cc3ccc(OCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C30H38N4O3/c35-21-4-16-31-30(36)32-28-12-8-25(9-13-28)22-33-17-5-18-34(20-19-33)23-26-10-14-29(15-11-26)37-24-27-6-2-1-3-7-27/h1-3,6-15,35H,4-5,16-24H2,(H2,31,32,36)
InChIKeyULKJRQNJLXDAOU-UHFFFAOYSA-N
XLogP4.48
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 90717393
1-(2-phenoxyethyl)-3-(4-phenylmethoxyphenyl)urea
CID 112969756
1-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]-3-(4-phenylmethoxyphenyl)urea
CID 152756816
4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]benzoic acid
CID 10244950
2-chloro-5-phenylmethoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 72710604
[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 59382130
3-phenylmethoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 3296520
1-benzyl-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
CID 43922210
1-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-(4-phenylmethoxyphenyl)urea
CID 2810884
1-[3-[(4-chlorophenyl)methoxy]phenyl]-3-(3-hydroxypropyl)urea
CID 111117109
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea (CID 23642222) is 1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea is O=C(NCCCO)Nc1ccc(CN2CCCN(Cc3ccc(OCc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea?
The InChIKey is ULKJRQNJLXDAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3/c35-21-4-16-31-30(36)32-28-12-8-25(9-13-28)22-33-17-5-18-34(20-19-33)23-26-10-14-29(15-11-26)37-24-27-6-2-1-3-7-27/h1-3,6-15,35H,4-5,16-24H2,(H2,31,32,36).
What are the key properties of 1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea?
1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea has a molecular weight of 502.66 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea is sourced from PubChem (CID 23642222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).