1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea

C20H30N4O2 — CID 7513564

IUPAC1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
SMILESO=C(NCCCN1CCCCCC1)N[C@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C20H30N4O2/c25-19-15-17(16-24(19)18-9-4-3-5-10-18)22-20(26)21-11-8-14-23-12-6-1-2-7-13-23/h3-5,9-10,17H,1-2,6-8,11-16H2,(H2,21,22,26)/t17-/m0/s1
InChIKeyMZQPMAYNRPSNAH-KRWDZBQOSA-N
MW358.49 g/mol
LogP2.36
Rot. Bonds6

About 1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea

1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea (PubChem CID 7513564) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
PubChem CID7513564
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
SMILESO=C(NCCCN1CCCCCC1)N[C@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C20H30N4O2/c25-19-15-17(16-24(19)18-9-4-3-5-10-18)22-20(26)21-11-8-14-23-12-6-1-2-7-13-23/h3-5,9-10,17H,1-2,6-8,11-16H2,(H2,21,22,26)/t17-/m0/s1
InChIKeyMZQPMAYNRPSNAH-KRWDZBQOSA-N
XLogP2.36
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 7513558
1-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 7548425
1-[3-(azepan-1-yl)propyl]-3-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547599
1-butyl-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513301
1-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
CID 7513555
1-(1-cyclohexyl-5-oxopyrrolidin-3-yl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 71914618
1-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 97080337
1-(3-methylbutyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 43969243
1-(3-ethoxypropyl)-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513345
1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111913051
1-cyclododecyl-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513394
1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 16801428

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea (CID 7513564) is 1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea is O=C(NCCCN1CCCCCC1)N[C@H]1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea?
The InChIKey is MZQPMAYNRPSNAH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N4O2/c25-19-15-17(16-24(19)18-9-4-3-5-10-18)22-20(26)21-11-8-14-23-12-6-1-2-7-13-23/h3-5,9-10,17H,1-2,6-8,11-16H2,(H2,21,22,26)/t17-/m0/s1.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea?
1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea has a molecular weight of 358.49 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea is sourced from PubChem (CID 7513564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).