1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C16H29N3O2 — CID 111630831

IUPAC1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCCCCN1CCC(NC(=O)N[C@@H]2C=C[C@H](CO)C2)CC1
InChIInChI=1S/C16H29N3O2/c1-2-3-8-19-9-6-14(7-10-19)17-16(21)18-15-5-4-13(11-15)12-20/h4-5,13-15,20H,2-3,6-12H2,1H3,(H2,17,18,21)/t13-,15+/m0/s1
InChIKeyPYWVEFHDHGXLFO-DZGCQCFKSA-N
MW295.43 g/mol
LogP1.49
Rot. Bonds6

About 1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111630831) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111630831
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCCCCN1CCC(NC(=O)N[C@@H]2C=C[C@H](CO)C2)CC1
InChIInChI=1S/C16H29N3O2/c1-2-3-8-19-9-6-14(7-10-19)17-16(21)18-15-5-4-13(11-15)12-20/h4-5,13-15,20H,2-3,6-12H2,1H3,(H2,17,18,21)/t13-,15+/m0/s1
InChIKeyPYWVEFHDHGXLFO-DZGCQCFKSA-N
XLogP1.49
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]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-(1-butylpiperidin-4-yl)-3-(2-hydroxyethyl)urea
CID 110911531
1-(1-butylpiperidin-4-yl)-3-(2-hydroxycyclohexyl)urea
CID 110933397
N-(1-butylpiperidin-4-yl)acetamide
CID 21136025
N-(1-butylpiperidin-4-yl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 110911537
N-(1-butylpiperidin-4-yl)-2,2-difluoroacetamide
CID 103515070
2-hydroxyethyl N-(1-butylpiperidin-4-yl)carbamate
CID 79345508
1-[2-[butyl(methyl)amino]ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631017
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-methylpiperidin-3-yl)methyl]urea
CID 111630982
N-(1-butylpiperidin-4-yl)-2,2,3,3-tetrafluoropropanamide
CID 103733678
1-cyclohexyl-3-[1-(5-hydroxypentyl)piperidin-4-yl]urea
CID 111496272
5-[(1-butylpiperidin-4-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 62935081
N-(1-butylpiperidin-4-yl)-4-(chloromethyl)benzamide
CID 43696349

Frequently Asked Questions

What is the IUPAC name of 1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111630831) is 1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is CCCCN1CCC(NC(=O)N[C@@H]2C=C[C@H](CO)C2)CC1.
What is the InChIKey of 1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is PYWVEFHDHGXLFO-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-2-3-8-19-9-6-14(7-10-19)17-16(21)18-15-5-4-13(11-15)12-20/h4-5,13-15,20H,2-3,6-12H2,1H3,(H2,17,18,21)/t13-,15+/m0/s1.
What are the key properties of 1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 295.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111630831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).