N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide

C26H38N4O — CID 59007499

IUPACN-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide
SMILESCCCCC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)c2ccc(-n3ccnc3)cc2)C1
InChIInChI=1S/C26H38N4O/c1-2-3-7-21-8-6-16-29(18-21)19-23-9-4-5-10-25(23)28-26(31)22-11-13-24(14-12-22)30-17-15-27-20-30/h11-15,17,20-21,23,25H,2-10,16,18-19H2,1H3,(H,28,31)/t21?,23-,25+/m0/s1
InChIKeyXRNZZXCWTKACRR-QRFCCWDFSA-N
MW422.62 g/mol
LogP5.06
Rot. Bonds8

About N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide

N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide (PubChem CID 59007499) has the molecular formula C26H38N4O and a molecular weight of 422.62 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide
PubChem CID59007499
Molecular FormulaC26H38N4O
Molecular Weight422.62 g/mol
Exact Mass422.30
IUPAC NameN-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide
SMILESCCCCC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)c2ccc(-n3ccnc3)cc2)C1
InChIInChI=1S/C26H38N4O/c1-2-3-7-21-8-6-16-29(18-21)19-23-9-4-5-10-25(23)28-26(31)22-11-13-24(14-12-22)30-17-15-27-20-30/h11-15,17,20-21,23,25H,2-10,16,18-19H2,1H3,(H,28,31)/t21?,23-,25+/m0/s1
InChIKeyXRNZZXCWTKACRR-QRFCCWDFSA-N
XLogP5.06
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride
CID 162080390
cis-(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;4-imidazol-1-yl-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]benzamide
CID 157156643
4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide
CID 174592791
N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 69089206
N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride
CID 160559334
6-imidazol-1-yl-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 69039593
4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide
CID 59007507
N-(3-cyclopentylpropyl)-4-imidazol-1-ylbenzamide
CID 38336531
(4-butyldiazepan-1-yl)-(4-imidazol-1-ylphenyl)methanone
CID 21275399
cis-(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;6-imidazol-1-yl-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]pyridine-3-carboxamide
CID 158320192
N-[(1S,2R)-2-(azepan-1-ylmethyl)cyclohexyl]-4-pyrazol-1-ylbenzamide
CID 59007588
tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride
CID 158128680

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide?
The IUPAC name of N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide (CID 59007499) is N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide.
What is the SMILES notation for N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide?
The canonical SMILES for N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide is CCCCC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)c2ccc(-n3ccnc3)cc2)C1.
What is the InChIKey of N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide?
The InChIKey is XRNZZXCWTKACRR-QRFCCWDFSA-N. The full InChI is InChI=1S/C26H38N4O/c1-2-3-7-21-8-6-16-29(18-21)19-23-9-4-5-10-25(23)28-26(31)22-11-13-24(14-12-22)30-17-15-27-20-30/h11-15,17,20-21,23,25H,2-10,16,18-19H2,1H3,(H,28,31)/t21?,23-,25+/m0/s1.
What are the key properties of N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide?
N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide has a molecular weight of 422.62 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 59007499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).