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

C20H29N3O2 — CID 96569241

IUPAC1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(NC[C@@H]1CCCN(Cc2ccccc2)C1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C20H29N3O2/c24-15-17-8-9-19(11-17)22-20(25)21-12-18-7-4-10-23(14-18)13-16-5-2-1-3-6-16/h1-3,5-6,8-9,17-19,24H,4,7,10-15H2,(H2,21,22,25)/t17-,18-,19+/m0/s1
InChIKeyOXSPCDUOKHBTGK-GBESFXJTSA-N
MW343.47 g/mol
LogP2.13
Rot. Bonds6

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

1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 96569241) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID96569241
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESO=C(NC[C@@H]1CCCN(Cc2ccccc2)C1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C20H29N3O2/c24-15-17-8-9-19(11-17)22-20(25)21-12-18-7-4-10-23(14-18)13-16-5-2-1-3-6-16/h1-3,5-6,8-9,17-19,24H,4,7,10-15H2,(H2,21,22,25)/t17-,18-,19+/m0/s1
InChIKeyOXSPCDUOKHBTGK-GBESFXJTSA-N
XLogP2.13
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-methylpiperidin-3-yl)methyl]urea
CID 111630982
1-[(1-benzylpiperidin-3-yl)methyl]-3-phenylurea
CID 47081886
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
1-[[(3R)-1-benzylpiperidin-3-yl]methyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 97226935
2-amino-N-[[(3S)-1-benzylpiperidin-3-yl]methyl]acetamide
CID 96553013
N-[(1-benzylpiperidin-3-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 60597786
(2S)-N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-2-hydroxy-2-phenylacetamide
CID 98848393
(1-benzylpyrrolidin-3-yl)methylurea
CID 119030980
1-[(1-benzylpiperidin-3-yl)methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)urea
CID 47082340
1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea
CID 52513610
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]pyridine-4-carboxamide
CID 94779099
1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 96569241) is 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is O=C(NC[C@@H]1CCCN(Cc2ccccc2)C1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is OXSPCDUOKHBTGK-GBESFXJTSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-15-17-8-9-19(11-17)22-20(25)21-12-18-7-4-10-23(14-18)13-16-5-2-1-3-6-16/h1-3,5-6,8-9,17-19,24H,4,7,10-15H2,(H2,21,22,25)/t17-,18-,19+/m0/s1.
What are the key properties of 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 343.47 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 96569241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).