ethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate

C24H25Cl2N3O3 — CID 93301473

IUPACethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cn2c(Cc3ccc(Cl)cc3Cl)nc3ccccc32)C1
InChIInChI=1S/C24H25Cl2N3O3/c1-2-32-24(31)17-6-5-11-28(14-17)23(30)15-29-21-8-4-3-7-20(21)27-22(29)12-16-9-10-18(25)13-19(16)26/h3-4,7-10,13,17H,2,5-6,11-12,14-15H2,1H3/t17-/m0/s1
InChIKeyIGDQUQFOFXHYOK-KRWDZBQOSA-N
MW474.39 g/mol
LogP4.74
Rot. Bonds6

About ethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate (PubChem CID 93301473) has the molecular formula C24H25Cl2N3O3 and a molecular weight of 474.39 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate
PubChem CID93301473
Molecular FormulaC24H25Cl2N3O3
Molecular Weight474.39 g/mol
Exact Mass473.13
IUPAC Nameethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cn2c(Cc3ccc(Cl)cc3Cl)nc3ccccc32)C1
InChIInChI=1S/C24H25Cl2N3O3/c1-2-32-24(31)17-6-5-11-28(14-17)23(30)15-29-21-8-4-3-7-20(21)27-22(29)12-16-9-10-18(25)13-19(16)26/h3-4,7-10,13,17H,2,5-6,11-12,14-15H2,1H3/t17-/m0/s1
InChIKeyIGDQUQFOFXHYOK-KRWDZBQOSA-N
XLogP4.74
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate (CID 93301473) is ethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(Cc3ccc(Cl)cc3Cl)nc3ccccc32)C1.
What is the InChIKey of ethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is IGDQUQFOFXHYOK-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25Cl2N3O3/c1-2-32-24(31)17-6-5-11-28(14-17)23(30)15-29-21-8-4-3-7-20(21)27-22(29)12-16-9-10-18(25)13-19(16)26/h3-4,7-10,13,17H,2,5-6,11-12,14-15H2,1H3/t17-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 474.39 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 93301473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).