methyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate

C23H30N4O4 — CID 18946516

IUPACmethyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate
SMILESCOC(=O)C(C)(OC)n1c(C(=O)C2CCN(CCCCC#N)CC2)nc2ccccc21
InChIInChI=1S/C23H30N4O4/c1-23(31-3,22(29)30-2)27-19-10-6-5-9-18(19)25-21(27)20(28)17-11-15-26(16-12-17)14-8-4-7-13-24/h5-6,9-10,17H,4,7-8,11-12,14-16H2,1-3H3
InChIKeyVBQVGEAUQHFHOV-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.12
Rot. Bonds9

About methyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate

methyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate (PubChem CID 18946516) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is methyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate
PubChem CID18946516
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Namemethyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate
SMILESCOC(=O)C(C)(OC)n1c(C(=O)C2CCN(CCCCC#N)CC2)nc2ccccc21
InChIInChI=1S/C23H30N4O4/c1-23(31-3,22(29)30-2)27-19-10-6-5-9-18(19)25-21(27)20(28)17-11-15-26(16-12-17)14-8-4-7-13-24/h5-6,9-10,17H,4,7-8,11-12,14-16H2,1-3H3
InChIKeyVBQVGEAUQHFHOV-UHFFFAOYSA-N
XLogP3.12
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate?
The IUPAC name of methyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate (CID 18946516) is methyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate.
What is the SMILES notation for methyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate?
The canonical SMILES for methyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate is COC(=O)C(C)(OC)n1c(C(=O)C2CCN(CCCCC#N)CC2)nc2ccccc21.
What is the InChIKey of methyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate?
The InChIKey is VBQVGEAUQHFHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-23(31-3,22(29)30-2)27-19-10-6-5-9-18(19)25-21(27)20(28)17-11-15-26(16-12-17)14-8-4-7-13-24/h5-6,9-10,17H,4,7-8,11-12,14-16H2,1-3H3.
What are the key properties of methyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate?
methyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate has a molecular weight of 426.52 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-(4-cyanobutyl)piperidine-4-carbonyl]benzimidazol-1-yl]-2-methoxypropanoate is sourced from PubChem (CID 18946516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).