3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide

C25H27N5O3 — CID 24781767

IUPAC3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide
SMILESCOCCCn1c(NC(=O)c2cccc(C#N)c2)nc2ccc(C(=O)N3CCCCC3)cc21
InChIInChI=1S/C25H27N5O3/c1-33-14-6-13-30-22-16-20(24(32)29-11-3-2-4-12-29)9-10-21(22)27-25(30)28-23(31)19-8-5-7-18(15-19)17-26/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,27,28,31)
InChIKeySNMRGFUBFCDLGG-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.82
Rot. Bonds7

About 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide

3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide (PubChem CID 24781767) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide
PubChem CID24781767
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide
SMILESCOCCCn1c(NC(=O)c2cccc(C#N)c2)nc2ccc(C(=O)N3CCCCC3)cc21
InChIInChI=1S/C25H27N5O3/c1-33-14-6-13-30-22-16-20(24(32)29-11-3-2-4-12-29)9-10-21(22)27-25(30)28-23(31)19-8-5-7-18(15-19)17-26/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,27,28,31)
InChIKeySNMRGFUBFCDLGG-UHFFFAOYSA-N
XLogP3.82
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide (CID 24781767) is 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide is COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2ccc(C(=O)N3CCCCC3)cc21.
What is the InChIKey of 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide?
The InChIKey is SNMRGFUBFCDLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-33-14-6-13-30-22-16-20(24(32)29-11-3-2-4-12-29)9-10-21(22)27-25(30)28-23(31)19-8-5-7-18(15-19)17-26/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,27,28,31).
What are the key properties of 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide?
3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide has a molecular weight of 445.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 24781767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).