4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide

C27H43N3O — CID 174592791

IUPAC4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide
SMILES[H]/N=C(\CCC)c1ccc(C(=O)NC2CCCCC2CN2CCCC(CCCC)C2)cc1
InChIInChI=1S/C27H43N3O/c1-3-5-10-21-11-8-18-30(19-21)20-24-12-6-7-13-26(24)29-27(31)23-16-14-22(15-17-23)25(28)9-4-2/h14-17,21,24,26,28H,3-13,18-20H2,1-2H3,(H,29,31)/b28-25+
InChIKeyPURZIMXKHPYKFW-AZPGRJICSA-N
MW425.66 g/mol
LogP6.05
Rot. Bonds10

About 4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide

4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide (PubChem CID 174592791) has the molecular formula C27H43N3O and a molecular weight of 425.66 g/mol. Its IUPAC name is 4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide
PubChem CID174592791
Molecular FormulaC27H43N3O
Molecular Weight425.66 g/mol
Exact Mass425.34
IUPAC Name4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide
SMILES[H]/N=C(\CCC)c1ccc(C(=O)NC2CCCCC2CN2CCCC(CCCC)C2)cc1
InChIInChI=1S/C27H43N3O/c1-3-5-10-21-11-8-18-30(19-21)20-24-12-6-7-13-26(24)29-27(31)23-16-14-22(15-17-23)25(28)9-4-2/h14-17,21,24,26,28H,3-13,18-20H2,1-2H3,(H,29,31)/b28-25+
InChIKeyPURZIMXKHPYKFW-AZPGRJICSA-N
XLogP6.05
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-imidazol-1-ylbenzamide
CID 59007499
N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 69089206
4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide
CID 59007507
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
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
4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
CID 89323535
4-acetamido-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]benzamide
CID 24871867
tert-butyl N-[(2S)-2-[(3-propylpiperidin-1-yl)methyl]cyclohexyl]carbamate
CID 143571188
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
CID 69089063
4-(2-methoxyethoxy)-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]benzamide
CID 24873264
cis-(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;4-methoxy-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]benzamide
CID 159696252
4-butyl-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 103860544

Frequently Asked Questions

What is the IUPAC name of 4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide?
The IUPAC name of 4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide (CID 174592791) is 4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide?
The canonical SMILES for 4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide is [H]/N=C(\CCC)c1ccc(C(=O)NC2CCCCC2CN2CCCC(CCCC)C2)cc1.
What is the InChIKey of 4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide?
The InChIKey is PURZIMXKHPYKFW-AZPGRJICSA-N. The full InChI is InChI=1S/C27H43N3O/c1-3-5-10-21-11-8-18-30(19-21)20-24-12-6-7-13-26(24)29-27(31)23-16-14-22(15-17-23)25(28)9-4-2/h14-17,21,24,26,28H,3-13,18-20H2,1-2H3,(H,29,31)/b28-25+.
What are the key properties of 4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide?
4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide has a molecular weight of 425.66 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide is sourced from PubChem (CID 174592791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).