N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide

C21H27N5O — CID 69234282

IUPACN-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide
SMILESCn1cncc1CN(CCNC(=O)C1CCCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C21H27N5O/c1-25-16-23-14-20(25)15-26(19-9-7-17(13-22)8-10-19)12-11-24-21(27)18-5-3-2-4-6-18/h7-10,14,16,18H,2-6,11-12,15H2,1H3,(H,24,27)
InChIKeyVUBHQUJVPVTYDE-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.99
Rot. Bonds7

About N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide

N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide (PubChem CID 69234282) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide
PubChem CID69234282
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC NameN-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide
SMILESCn1cncc1CN(CCNC(=O)C1CCCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C21H27N5O/c1-25-16-23-14-20(25)15-26(19-9-7-17(13-22)8-10-19)12-11-24-21(27)18-5-3-2-4-6-18/h7-10,14,16,18H,2-6,11-12,15H2,1H3,(H,24,27)
InChIKeyVUBHQUJVPVTYDE-UHFFFAOYSA-N
XLogP2.99
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromoprop-2-enyl)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]acetamide
CID 87743516
1-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]pentane-3-sulfonamide
CID 123335051
2-[4-[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide
CID 118542065
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 23291192
tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 25053322
4,4-difluoro-N-[2-(3-methylimidazol-4-yl)ethyl]cyclohexane-1-carboxamide
CID 86798626
1-(5-cyano-2-pyridinyl)-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide
CID 46525465
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
CID 67582042
1-(4-cyanophenyl)sulfonyl-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide
CID 8865714
4-N-(4-cyanophenyl)-1-N-[3-(dimethylamino)propyl]cyclohexane-1,4-dicarboxamide
CID 109147350
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 23291162
(3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 18665699

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide (CID 69234282) is N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide is Cn1cncc1CN(CCNC(=O)C1CCCCC1)c1ccc(C#N)cc1.
What is the InChIKey of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide?
The InChIKey is VUBHQUJVPVTYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-25-16-23-14-20(25)15-26(19-9-7-17(13-22)8-10-19)12-11-24-21(27)18-5-3-2-4-6-18/h7-10,14,16,18H,2-6,11-12,15H2,1H3,(H,24,27).
What are the key properties of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide?
N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 69234282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).