ethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate

C26H29Cl2N3O3 — CID 83287598

IUPACethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCn2c(Cc3ccc(C)cc3)nc3cc(Cl)c(Cl)cc32)CC1
InChIInChI=1S/C26H29Cl2N3O3/c1-3-34-26(33)19-8-11-30(12-9-19)25(32)10-13-31-23-16-21(28)20(27)15-22(23)29-24(31)14-18-6-4-17(2)5-7-18/h4-7,15-16,19H,3,8-14H2,1-2H3
InChIKeyJUFCFAGEDRXUHY-UHFFFAOYSA-N
MW502.44 g/mol
LogP5.43
Rot. Bonds7

About ethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate

ethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate (PubChem CID 83287598) has the molecular formula C26H29Cl2N3O3 and a molecular weight of 502.44 g/mol. Its IUPAC name is ethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate
PubChem CID83287598
Molecular FormulaC26H29Cl2N3O3
Molecular Weight502.44 g/mol
Exact Mass501.16
IUPAC Nameethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCn2c(Cc3ccc(C)cc3)nc3cc(Cl)c(Cl)cc32)CC1
InChIInChI=1S/C26H29Cl2N3O3/c1-3-34-26(33)19-8-11-30(12-9-19)25(32)10-13-31-23-16-21(28)20(27)15-22(23)29-24(31)14-18-6-4-17(2)5-7-18/h4-7,15-16,19H,3,8-14H2,1-2H3
InChIKeyJUFCFAGEDRXUHY-UHFFFAOYSA-N
XLogP5.43
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.44
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-[5,6-dichloro-2-[(3-methylphenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate
CID 83287080
ethyl 1-[2-[5,6-dichloro-2-[(2-fluorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate
CID 83282441
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
ethyl 1-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 27554834
ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 4269338
ethyl 1-(5,6-dichloro-1-cyclobutylbenzimidazol-2-yl)piperidine-4-carboxylate
CID 67034175
ethyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 94143908
ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate
CID 71514462
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 1-[2-(4-ethylphenyl)acetyl]piperidine-4-carboxylate
CID 99705064
1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470608
ethyl 1-[3-(3-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 110675452

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate (CID 83287598) is ethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCn2c(Cc3ccc(C)cc3)nc3cc(Cl)c(Cl)cc32)CC1.
What is the InChIKey of ethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate?
The InChIKey is JUFCFAGEDRXUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O3/c1-3-34-26(33)19-8-11-30(12-9-19)25(32)10-13-31-23-16-21(28)20(27)15-22(23)29-24(31)14-18-6-4-17(2)5-7-18/h4-7,15-16,19H,3,8-14H2,1-2H3.
What are the key properties of ethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate has a molecular weight of 502.44 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[5,6-dichloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 83287598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).