1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea

C22H24N4O2 — CID 121471566

IUPAC1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea
SMILESCOc1ccc(C[C@@H](NC(=O)NC2CC=CC2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H24N4O2/c1-28-17-12-10-15(11-13-17)14-20(26-22(27)23-16-6-2-3-7-16)21-24-18-8-4-5-9-19(18)25-21/h2-5,8-13,16,20H,6-7,14H2,1H3,(H,24,25)(H2,23,26,27)/t20-/m1/s1
InChIKeyFQZQFJKTRJEZPR-HXUWFJFHSA-N
MW376.46 g/mol
LogP3.87
Rot. Bonds6

About 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea (PubChem CID 121471566) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea.

Molecular Properties

Compound Name1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea
PubChem CID121471566
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea
SMILESCOc1ccc(C[C@@H](NC(=O)NC2CC=CC2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H24N4O2/c1-28-17-12-10-15(11-13-17)14-20(26-22(27)23-16-6-2-3-7-16)21-24-18-8-4-5-9-19(18)25-21/h2-5,8-13,16,20H,6-7,14H2,1H3,(H,24,25)(H2,23,26,27)/t20-/m1/s1
InChIKeyFQZQFJKTRJEZPR-HXUWFJFHSA-N
XLogP3.87
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.87
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-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-3-ylurea
CID 121471144
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 121471508
1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea
CID 121471237
1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea
CID 121471249
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(1-cyclopropylpiperidin-4-yl)urea
CID 121471245
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
CID 121471261
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[1-(2-fluoroethyl)piperidin-4-yl]urea
CID 121471053
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1S,2R)-2-phenylcyclopropyl]urea
CID 121471094
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea
CID 121471121
tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate
CID 121471279
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylcyclohexyl)methyl]urea
CID 121471267
1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 121471284

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea?
The IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea (CID 121471566) is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea.
What is the SMILES notation for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea?
The canonical SMILES for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea is COc1ccc(C[C@@H](NC(=O)NC2CC=CC2)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea?
The InChIKey is FQZQFJKTRJEZPR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-28-17-12-10-15(11-13-17)14-20(26-22(27)23-16-6-2-3-7-16)21-24-18-8-4-5-9-19(18)25-21/h2-5,8-13,16,20H,6-7,14H2,1H3,(H,24,25)(H2,23,26,27)/t20-/m1/s1.
What are the key properties of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea?
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea has a molecular weight of 376.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea is sourced from PubChem (CID 121471566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).