1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea

C22H27N3O2 — CID 108876718

IUPAC1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea
SMILESO=C(NCCCCc1ccccc1)NC1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C22H27N3O2/c26-21-15-20(17-25(21)16-19-12-5-2-6-13-19)24-22(27)23-14-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-13,20H,7-8,11,14-17H2,(H2,23,24,27)
InChIKeyRBVJVLJQRKTYBE-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.11
Rot. Bonds8

About 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea

1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea (PubChem CID 108876718) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea
PubChem CID108876718
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea
SMILESO=C(NCCCCc1ccccc1)NC1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C22H27N3O2/c26-21-15-20(17-25(21)16-19-12-5-2-6-13-19)24-22(27)23-14-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-13,20H,7-8,11,14-17H2,(H2,23,24,27)
InChIKeyRBVJVLJQRKTYBE-UHFFFAOYSA-N
XLogP3.11
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-(4-phenylbutyl)urea
CID 108887631
1-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 94796717
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-tert-butylurea
CID 108876426
1-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-3-(1-methylpiperidin-4-yl)urea
CID 95598501
N-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoylamino]phenyl]acetamide
CID 108876378
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(2-bromophenyl)urea
CID 108876636
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(2,6-difluorophenyl)urea
CID 108876524
1-(furan-2-ylmethyl)-3-[(3R)-5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]urea
CID 25373724
2-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoylamino]phenyl]acetic acid
CID 108876522
N-(1-benzyl-5-oxopyrrolidin-3-yl)thiomorpholine-4-carboxamide
CID 56826197
3-(1-benzyl-5-oxopyrrolidin-3-yl)-1,1-dipropylurea
CID 108876584
1-(oxan-4-yl)-3-(4-phenylbutyl)urea
CID 118398503

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea?
The IUPAC name of 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea (CID 108876718) is 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea is O=C(NCCCCc1ccccc1)NC1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea?
The InChIKey is RBVJVLJQRKTYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c26-21-15-20(17-25(21)16-19-12-5-2-6-13-19)24-22(27)23-14-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-13,20H,7-8,11,14-17H2,(H2,23,24,27).
What are the key properties of 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea?
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea has a molecular weight of 365.48 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea is sourced from PubChem (CID 108876718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).