1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea

C27H35N5O3 — CID 41023672

IUPAC1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea
SMILESCCOc1ccc(C(=O)N2CCC(NC(=O)N[C@H](CC(C)C)c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C27H35N5O3/c1-4-35-21-11-9-19(10-12-21)26(33)32-15-13-20(14-16-32)28-27(34)31-24(17-18(2)3)25-29-22-7-5-6-8-23(22)30-25/h5-12,18,20,24H,4,13-17H2,1-3H3,(H,29,30)(H2,28,31,34)/t24-/m1/s1
InChIKeyNGIUNCPNDGRSAP-XMMPIXPASA-N
MW477.61 g/mol
LogP4.65
Rot. Bonds8

About 1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea

1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea (PubChem CID 41023672) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea
PubChem CID41023672
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea
SMILESCCOc1ccc(C(=O)N2CCC(NC(=O)N[C@H](CC(C)C)c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C27H35N5O3/c1-4-35-21-11-9-19(10-12-21)26(33)32-15-13-20(14-16-32)28-27(34)31-24(17-18(2)3)25-29-22-7-5-6-8-23(22)30-25/h5-12,18,20,24H,4,13-17H2,1-3H3,(H,29,30)(H2,28,31,34)/t24-/m1/s1
InChIKeyNGIUNCPNDGRSAP-XMMPIXPASA-N
XLogP4.65
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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-pyrrolidin-3-ylurea
CID 121471144
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]quinoline-4-carboxamide
CID 112804091
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-cyclopent-3-en-1-ylurea
CID 121471566
4-ethoxy-N-[1-(4-phenylbenzoyl)piperidin-4-yl]benzamide
CID 108551846
propan-2-yl 4-(1H-benzimidazol-2-ylamino)piperidine-1-carboxylate
CID 14751342
1-[1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-hydroxycyclohexyl)urea
CID 121471237
tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate
CID 121471279
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 18116312
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 25345580

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea?
The IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea (CID 41023672) is 1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea is CCOc1ccc(C(=O)N2CCC(NC(=O)N[C@H](CC(C)C)c3nc4ccccc4[nH]3)CC2)cc1.
What is the InChIKey of 1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea?
The InChIKey is NGIUNCPNDGRSAP-XMMPIXPASA-N. The full InChI is InChI=1S/C27H35N5O3/c1-4-35-21-11-9-19(10-12-21)26(33)32-15-13-20(14-16-32)28-27(34)31-24(17-18(2)3)25-29-22-7-5-6-8-23(22)30-25/h5-12,18,20,24H,4,13-17H2,1-3H3,(H,29,30)(H2,28,31,34)/t24-/m1/s1.
What are the key properties of 1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea?
1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea has a molecular weight of 477.61 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[1-(4-ethoxybenzoyl)piperidin-4-yl]urea is sourced from PubChem (CID 41023672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).