1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea

C23H33ClN4O3 — CID 166834749

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea
SMILESCN1CC(C(=O)N2CCC(CCCCNC(=O)NCc3ccc(Cl)cc3)CC2)CC1=O
InChIInChI=1S/C23H33ClN4O3/c1-27-16-19(14-21(27)29)22(30)28-12-9-17(10-13-28)4-2-3-11-25-23(31)26-15-18-5-7-20(24)8-6-18/h5-8,17,19H,2-4,9-16H2,1H3,(H2,25,26,31)
InChIKeyIUKQLZCANLUWTG-UHFFFAOYSA-N
MW449.00 g/mol
LogP3.03
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea

1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea (PubChem CID 166834749) has the molecular formula C23H33ClN4O3 and a molecular weight of 449.00 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea
PubChem CID166834749
Molecular FormulaC23H33ClN4O3
Molecular Weight449.00 g/mol
Exact Mass448.22
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea
SMILESCN1CC(C(=O)N2CCC(CCCCNC(=O)NCc3ccc(Cl)cc3)CC2)CC1=O
InChIInChI=1S/C23H33ClN4O3/c1-27-16-19(14-21(27)29)22(30)28-12-9-17(10-13-28)4-2-3-11-25-23(31)26-15-18-5-7-20(24)8-6-18/h5-8,17,19H,2-4,9-16H2,1H3,(H2,25,26,31)
InChIKeyIUKQLZCANLUWTG-UHFFFAOYSA-N
XLogP3.03
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea
CID 166835094
1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea
CID 166834783
N-[(4-chlorophenyl)methyl]-1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 41168142
tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate
CID 169317854
1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
CID 55767047
N-[(4-chlorophenyl)methyl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147370
1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 95763323
(3S)-N-(3-cyclopentylpropyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 94093445
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 119623785
N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111440705
4-[3-(4-chlorophenyl)propyl]piperidine-1-carboxylic acid
CID 67084616
1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119354501

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea (CID 166834749) is 1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea is CN1CC(C(=O)N2CCC(CCCCNC(=O)NCc3ccc(Cl)cc3)CC2)CC1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea?
The InChIKey is IUKQLZCANLUWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O3/c1-27-16-19(14-21(27)29)22(30)28-12-9-17(10-13-28)4-2-3-11-25-23(31)26-15-18-5-7-20(24)8-6-18/h5-8,17,19H,2-4,9-16H2,1H3,(H2,25,26,31).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea?
1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea has a molecular weight of 449.00 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea is sourced from PubChem (CID 166834749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).