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

C18H24N4O2 — CID 111630323

IUPAC1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCC(C)C(NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H24N4O2/c1-11(2)16(17-20-14-5-3-4-6-15(14)21-17)22-18(24)19-13-8-7-12(9-13)10-23/h3-8,11-13,16,23H,9-10H2,1-2H3,(H,20,21)(H2,19,22,24)/t12-,13+,16?/m0/s1
InChIKeyNPJXSYOEVLCPAH-FTLRAWMYSA-N
MW328.42 g/mol
LogP2.50
Rot. Bonds5

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

1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111630323) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111630323
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCC(C)C(NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H24N4O2/c1-11(2)16(17-20-14-5-3-4-6-15(14)21-17)22-18(24)19-13-8-7-12(9-13)10-23/h3-8,11-13,16,23H,9-10H2,1-2H3,(H,20,21)(H2,19,22,24)/t12-,13+,16?/m0/s1
InChIKeyNPJXSYOEVLCPAH-FTLRAWMYSA-N
XLogP2.50
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
CID 119854033
3-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 120503082
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 47141201
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]butanamide
CID 47100277
3-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 78888249
1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea
CID 124505879
1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea
CID 122133776
3-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]propanamide;dihydrochloride
CID 119854046
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-chlorobenzamide
CID 3701693
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 51205905
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-[(carbamoylamino)methyl]benzamide
CID 78781645
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methoxyphenyl)acetamide
CID 51158115

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111630323) is 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is CC(C)C(NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is NPJXSYOEVLCPAH-FTLRAWMYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-11(2)16(17-20-14-5-3-4-6-15(14)21-17)22-18(24)19-13-8-7-12(9-13)10-23/h3-8,11-13,16,23H,9-10H2,1-2H3,(H,20,21)(H2,19,22,24)/t12-,13+,16?/m0/s1.
What are the key properties of 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 328.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111630323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).