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

C25H27Cl2N3O3 — CID 83287080

IUPACethyl 1-[2-[5,6-dichloro-2-[(3-methylphenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cn2c(Cc3cccc(C)c3)nc3cc(Cl)c(Cl)cc32)CC1
InChIInChI=1S/C25H27Cl2N3O3/c1-3-33-25(32)18-7-9-29(10-8-18)24(31)15-30-22-14-20(27)19(26)13-21(22)28-23(30)12-17-6-4-5-16(2)11-17/h4-6,11,13-14,18H,3,7-10,12,15H2,1-2H3
InChIKeyKGRJTQVMKBFHRV-UHFFFAOYSA-N
MW488.42 g/mol
LogP5.04
Rot. Bonds6

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

ethyl 1-[2-[5,6-dichloro-2-[(3-methylphenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate (PubChem CID 83287080) has the molecular formula C25H27Cl2N3O3 and a molecular weight of 488.42 g/mol. Its IUPAC name is ethyl 1-[2-[5,6-dichloro-2-[(3-methylphenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[5,6-dichloro-2-[(3-methylphenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate
PubChem CID83287080
Molecular FormulaC25H27Cl2N3O3
Molecular Weight488.42 g/mol
Exact Mass487.14
IUPAC Nameethyl 1-[2-[5,6-dichloro-2-[(3-methylphenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cn2c(Cc3cccc(C)c3)nc3cc(Cl)c(Cl)cc32)CC1
InChIInChI=1S/C25H27Cl2N3O3/c1-3-33-25(32)18-7-9-29(10-8-18)24(31)15-30-22-14-20(27)19(26)13-21(22)28-23(30)12-17-6-4-5-16(2)11-17/h4-6,11,13-14,18H,3,7-10,12,15H2,1-2H3
InChIKeyKGRJTQVMKBFHRV-UHFFFAOYSA-N
XLogP5.04
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

Ethyl 1-[[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl]piperidine-4-carboxylate
CID 2998766
Ethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate
CID 77014348
methyl 2-[2-[1-[[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]acetate
CID 44534527
N-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-morpholin-4-ylacetamide
CID 46886204
Ethyl 3-[1-(3-chlorophenyl)-5-(piperidine-1-carbonyl)benzimidazol-2-yl]propanoate
CID 156810821
ethyl {2-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1H-benzimidazol-1-yl}acetate
CID 16450937
1-[4-(1-Benzyl-5-chlorobenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 172451803
3-{5,6-Dichloro-2-[(2-chlorophenyl)methyl]-1H-1,3-benzodiazol-1-YL}-N-[2-(morpholin-4-YL)ethyl]propanamide
CID 83289032
(2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one
CID 93301289
ethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate
CID 93301473
(2S)-1-(4-acetylpiperazin-1-yl)-2-[5,6-dichloro-2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]propan-1-one
CID 97535183
ethyl (1R,6S)-6-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]cyclohex-3-ene-1-carboxylate
CID 14953065

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[5,6-dichloro-2-[(3-methylphenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[5,6-dichloro-2-[(3-methylphenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate (CID 83287080) is ethyl 1-[2-[5,6-dichloro-2-[(3-methylphenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[5,6-dichloro-2-[(3-methylphenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[5,6-dichloro-2-[(3-methylphenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Cn2c(Cc3cccc(C)c3)nc3cc(Cl)c(Cl)cc32)CC1.
What is the InChIKey of ethyl 1-[2-[5,6-dichloro-2-[(3-methylphenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is KGRJTQVMKBFHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3/c1-3-33-25(32)18-7-9-29(10-8-18)24(31)15-30-22-14-20(27)19(26)13-21(22)28-23(30)12-17-6-4-5-16(2)11-17/h4-6,11,13-14,18H,3,7-10,12,15H2,1-2H3.
What are the key properties of ethyl 1-[2-[5,6-dichloro-2-[(3-methylphenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[5,6-dichloro-2-[(3-methylphenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 488.42 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[5,6-dichloro-2-[(3-methylphenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 83287080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).