3-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide

C27H33N5O2 — CID 44589716

IUPAC3-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide
SMILESCOCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIInChI=1S/C27H33N5O2/c1-31(23-10-4-3-5-11-23)19-21-12-13-25-24(17-21)29-27(32(25)14-7-15-34-2)30-26(33)22-9-6-8-20(16-22)18-28/h6,8-9,12-13,16-17,23H,3-5,7,10-11,14-15,19H2,1-2H3,(H,29,30,33)
InChIKeyCQCKNCKQMQAWLH-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.96
Rot. Bonds9

About 3-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide

3-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide (PubChem CID 44589716) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide
PubChem CID44589716
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name3-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide
SMILESCOCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIInChI=1S/C27H33N5O2/c1-31(23-10-4-3-5-11-23)19-21-12-13-25-24(17-21)29-27(32(25)14-7-15-34-2)30-26(33)22-9-6-8-20(16-22)18-28/h6,8-9,12-13,16-17,23H,3-5,7,10-11,14-15,19H2,1-2H3,(H,29,30,33)
InChIKeyCQCKNCKQMQAWLH-UHFFFAOYSA-N
XLogP4.96
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.96
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-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide (CID 44589716) is 3-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide is COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(CN(C)C3CCCCC3)ccc21.
What is the InChIKey of 3-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide?
The InChIKey is CQCKNCKQMQAWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-31(23-10-4-3-5-11-23)19-21-12-13-25-24(17-21)29-27(32(25)14-7-15-34-2)30-26(33)22-9-6-8-20(16-22)18-28/h6,8-9,12-13,16-17,23H,3-5,7,10-11,14-15,19H2,1-2H3,(H,29,30,33).
What are the key properties of 3-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide?
3-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide has a molecular weight of 459.59 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 44589716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).