N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide

C25H32N4O3 — CID 118521906

IUPACN-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1cccc[n+]1[O-]
InChIInChI=1S/C25H32N4O3/c30-24(26-21-8-2-1-3-9-21)20-12-15-28(16-13-20)18-19-7-6-10-22(17-19)27-25(31)23-11-4-5-14-29(23)32/h4-7,10-11,14,17,20-21H,1-3,8-9,12-13,15-16,18H2,(H,26,30)(H,27,31)
InChIKeyJONMPWQOSSKVPG-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.23
Rot. Bonds6

About N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 118521906) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID118521906
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1cccc[n+]1[O-]
InChIInChI=1S/C25H32N4O3/c30-24(26-21-8-2-1-3-9-21)20-12-15-28(16-13-20)18-19-7-6-10-22(17-19)27-25(31)23-11-4-5-14-29(23)32/h4-7,10-11,14,17,20-21H,1-3,8-9,12-13,15-16,18H2,(H,26,30)(H,27,31)
InChIKeyJONMPWQOSSKVPG-UHFFFAOYSA-N
XLogP3.23
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide
CID 118521845
N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-methoxypyridine-3-carboxamide
CID 72704841
1-benzyl-N-cyclopentylpiperidine-4-carboxamide
CID 2186968
N-cyclohexyl-1-[[3-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 72705225
1-oxido-N-[3-(pyrazol-1-ylmethyl)phenyl]pyridin-1-ium-2-carboxamide
CID 75532259
1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide
CID 131900931
N-cycloheptyl-1-[(2-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 30137317
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
N-[3-[[4-[(3,3-difluorocyclohexyl)carbamoyl]piperidin-1-yl]methyl]phenyl]-5-methylpyridine-3-carboxamide
CID 154440815
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]cyclobutanecarboxamide
CID 110921226
N-cyclopropyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 163345849
N-[1-[(3-cyclopentyloxyphenyl)methyl]piperidin-4-yl]cyclopropanecarboxamide
CID 154793860

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 118521906) is N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide is O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1cccc[n+]1[O-].
What is the InChIKey of N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is JONMPWQOSSKVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c30-24(26-21-8-2-1-3-9-21)20-12-15-28(16-13-20)18-19-7-6-10-22(17-19)27-25(31)23-11-4-5-14-29(23)32/h4-7,10-11,14,17,20-21H,1-3,8-9,12-13,15-16,18H2,(H,26,30)(H,27,31).
What are the key properties of N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 118521906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).