3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide

C25H27N5O3 — CID 67045265

IUPAC3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide
SMILESCOCCCn1c(NC(=O)c2cccc(C#N)c2)nc2ccc(C(=O)C3CCNCC3)cc21
InChIInChI=1S/C25H27N5O3/c1-33-13-3-12-30-22-15-19(23(31)18-8-10-27-11-9-18)6-7-21(22)28-25(30)29-24(32)20-5-2-4-17(14-20)16-26/h2,4-7,14-15,18,27H,3,8-13H2,1H3,(H,28,29,32)
InChIKeyNBQGYVSASXYGCM-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.38
Rot. Bonds8

About 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide

3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide (PubChem CID 67045265) 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-4-carbonyl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide
PubChem CID67045265
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide
SMILESCOCCCn1c(NC(=O)c2cccc(C#N)c2)nc2ccc(C(=O)C3CCNCC3)cc21
InChIInChI=1S/C25H27N5O3/c1-33-13-3-12-30-22-15-19(23(31)18-8-10-27-11-9-18)6-7-21(22)28-25(30)29-24(32)20-5-2-4-17(14-20)16-26/h2,4-7,14-15,18,27H,3,8-13H2,1H3,(H,28,29,32)
InChIKeyNBQGYVSASXYGCM-UHFFFAOYSA-N
XLogP3.38
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-[3-(3-methoxypropyl)-6-(2-methylpyrrolidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 59742912
3-cyano-N-[3-(3-methoxypropyl)-6-[(3R)-3-methoxypyrrolidine-1-carbonyl]imidazo[4,5-b]pyridin-2-yl]benzamide
CID 59742963
3-cyano-N-[6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 69105372
3-cyano-N-(1-methylbenzimidazol-2-yl)benzamide
CID 35280472
4-cyano-N-[5-[[cyclopentylmethyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide
CID 44589642
2-[(3-cyanobenzoyl)amino]-3-(3-methoxypropyl)-N-methyl-N-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 59742928
3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide
CID 58742518
ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate
CID 139444684
3-ethynyl-N-[3-(3-methoxypropyl)-6-(piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-yl]benzamide
CID 15950359
3-amino-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]benzamide;hydrochloride
CID 119770789
3-chloro-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide
CID 58742504
3-cyano-N-[1-[(4-hydroxycyclohexyl)methyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide
CID 164600972

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide (CID 67045265) is 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide is COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2ccc(C(=O)C3CCNCC3)cc21.
What is the InChIKey of 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide?
The InChIKey is NBQGYVSASXYGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-33-13-3-12-30-22-15-19(23(31)18-8-10-27-11-9-18)6-7-21(22)28-25(30)29-24(32)20-5-2-4-17(14-20)16-26/h2,4-7,14-15,18,27H,3,8-13H2,1H3,(H,28,29,32).
What are the key properties of 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide?
3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide has a molecular weight of 445.52 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 67045265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).