1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea

C23H28N4O3 — CID 121471237

IUPAC1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea
SMILESCOc1ccc(CC(NC(=O)NC2CCCC(O)C2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H28N4O3/c1-30-18-11-9-15(10-12-18)13-21(22-25-19-7-2-3-8-20(19)26-22)27-23(29)24-16-5-4-6-17(28)14-16/h2-3,7-12,16-17,21,28H,4-6,13-14H2,1H3,(H,25,26)(H2,24,27,29)
InChIKeyOQKRZGYIJXXNRU-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.46
Rot. Bonds6

About 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea

1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea (PubChem CID 121471237) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea.

Molecular Properties

Compound Name1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea
PubChem CID121471237
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea
SMILESCOc1ccc(CC(NC(=O)NC2CCCC(O)C2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H28N4O3/c1-30-18-11-9-15(10-12-18)13-21(22-25-19-7-2-3-8-20(19)26-22)27-23(29)24-16-5-4-6-17(28)14-16/h2-3,7-12,16-17,21,28H,4-6,13-14H2,1H3,(H,25,26)(H2,24,27,29)
InChIKeyOQKRZGYIJXXNRU-UHFFFAOYSA-N
XLogP3.46
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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-cyclopent-3-en-1-ylurea
CID 121471566
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-(1-cyclopropylpiperidin-4-yl)urea
CID 121471245
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-[(1S,2R)-2-phenylcyclopropyl]urea
CID 121471094
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 121471508
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[1-(2-fluoroethyl)piperidin-4-yl]urea
CID 121471053
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-[(3R,4S)-4-fluoropyrrolidin-3-yl]urea
CID 121471121
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 121471125
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[(1-phenylcyclohexyl)methyl]urea
CID 121471267

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea?
The IUPAC name of 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea (CID 121471237) is 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea.
What is the SMILES notation for 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea?
The canonical SMILES for 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea is COc1ccc(CC(NC(=O)NC2CCCC(O)C2)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea?
The InChIKey is OQKRZGYIJXXNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-30-18-11-9-15(10-12-18)13-21(22-25-19-7-2-3-8-20(19)26-22)27-23(29)24-16-5-4-6-17(28)14-16/h2-3,7-12,16-17,21,28H,4-6,13-14H2,1H3,(H,25,26)(H2,24,27,29).
What are the key properties of 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea?
1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea has a molecular weight of 408.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea is sourced from PubChem (CID 121471237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).