ethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate

C30H38N4O3 — CID 92716355

IUPACethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3nc4ccccc4n3Cc3cc(C)ccc3C)CC2)C1
InChIInChI=1S/C30H38N4O3/c1-4-37-29(36)24-8-7-15-33(19-24)28(35)23-13-16-32(17-14-23)30-31-26-9-5-6-10-27(26)34(30)20-25-18-21(2)11-12-22(25)3/h5-6,9-12,18,23-24H,4,7-8,13-17,19-20H2,1-3H3/t24-/m1/s1
InChIKeyZZSYIXHNULQETL-XMMPIXPASA-N
MW502.66 g/mol
LogP4.72
Rot. Bonds6

About ethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate (PubChem CID 92716355) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is ethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate
PubChem CID92716355
Molecular FormulaC30H38N4O3
Molecular Weight502.66 g/mol
Exact Mass502.29
IUPAC Nameethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3nc4ccccc4n3Cc3cc(C)ccc3C)CC2)C1
InChIInChI=1S/C30H38N4O3/c1-4-37-29(36)24-8-7-15-33(19-24)28(35)23-13-16-32(17-14-23)30-31-26-9-5-6-10-27(26)34(30)20-25-18-21(2)11-12-22(25)3/h5-6,9-12,18,23-24H,4,7-8,13-17,19-20H2,1-3H3/t24-/m1/s1
InChIKeyZZSYIXHNULQETL-XMMPIXPASA-N
XLogP4.72
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 20883058
ethyl 1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate
CID 6620147
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-[(4-ethylphenyl)methyl]piperidine-4-carboxamide
CID 20886929
N-[3-(diethylamino)propyl]-1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
CID 20883034
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 92716142
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(4-phenylbutan-2-yl)piperidine-4-carboxamide
CID 20883060
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 20883026
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
CID 20883075
(4-cyclohexylpiperazin-1-yl)-[1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone
CID 20887019
[4-(1-benzylbenzimidazol-2-yl)piperazin-1-yl]-cyclohexylmethanone
CID 46375652
cyclohexyl-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]methanone
CID 46375584
ethyl 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate
CID 73292195

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate (CID 92716355) is ethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3nc4ccccc4n3Cc3cc(C)ccc3C)CC2)C1.
What is the InChIKey of ethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is ZZSYIXHNULQETL-XMMPIXPASA-N. The full InChI is InChI=1S/C30H38N4O3/c1-4-37-29(36)24-8-7-15-33(19-24)28(35)23-13-16-32(17-14-23)30-31-26-9-5-6-10-27(26)34(30)20-25-18-21(2)11-12-22(25)3/h5-6,9-12,18,23-24H,4,7-8,13-17,19-20H2,1-3H3/t24-/m1/s1.
What are the key properties of ethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 502.66 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 92716355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).