4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide

C24H27N5O3 — CID 44589678

IUPAC4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide
SMILESCOCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CN3CCOCC3)ccc21
InChIInChI=1S/C24H27N5O3/c1-31-12-2-9-29-22-8-5-19(17-28-10-13-32-14-11-28)15-21(22)26-24(29)27-23(30)20-6-3-18(16-25)4-7-20/h3-8,15H,2,9-14,17H2,1H3,(H,26,27,30)
InChIKeyLGQUWKBIRGAQHG-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.03
Rot. Bonds8

About 4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide

4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide (PubChem CID 44589678) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide
PubChem CID44589678
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide
SMILESCOCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CN3CCOCC3)ccc21
InChIInChI=1S/C24H27N5O3/c1-31-12-2-9-29-22-8-5-19(17-28-10-13-32-14-11-28)15-21(22)26-24(29)27-23(30)20-6-3-18(16-25)4-7-20/h3-8,15H,2,9-14,17H2,1H3,(H,26,27,30)
InChIKeyLGQUWKBIRGAQHG-UHFFFAOYSA-N
XLogP3.03
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide (CID 44589678) is 4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide is COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CN3CCOCC3)ccc21.
What is the InChIKey of 4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide?
The InChIKey is LGQUWKBIRGAQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-31-12-2-9-29-22-8-5-19(17-28-10-13-32-14-11-28)15-21(22)26-24(29)27-23(30)20-6-3-18(16-25)4-7-20/h3-8,15H,2,9-14,17H2,1H3,(H,26,27,30).
What are the key properties of 4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide?
4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide has a molecular weight of 433.51 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-(3-methoxypropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 44589678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).