N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide

C18H23N2O+ — CID 123663391

IUPACN-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide
SMILESCCCCc1ccc(CNC(=O)c2cc[n+](C)cc2)cc1
InChIInChI=1S/C18H22N2O/c1-3-4-5-15-6-8-16(9-7-15)14-19-18(21)17-10-12-20(2)13-11-17/h6-13H,3-5,14H2,1-2H3/p+1
InChIKeyBLXVFRZWXDIMJM-UHFFFAOYSA-O
MW283.40 g/mol
LogP2.78
Rot. Bonds6

About N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide

N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide (PubChem CID 123663391) has the molecular formula C18H23N2O+ and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide
PubChem CID123663391
Molecular FormulaC18H23N2O+
Molecular Weight283.40 g/mol
Exact Mass283.18
IUPAC NameN-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide
SMILESCCCCc1ccc(CNC(=O)c2cc[n+](C)cc2)cc1
InChIInChI=1S/C18H22N2O/c1-3-4-5-15-6-8-16(9-7-15)14-19-18(21)17-10-12-20(2)13-11-17/h6-13H,3-5,14H2,1-2H3/p+1
InChIKeyBLXVFRZWXDIMJM-UHFFFAOYSA-O
XLogP2.78
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide
CID 171423352
4-butyl-N-[[4-[(tert-butylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 58145312
4-butyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60735788
(4-butylphenyl)methylcarbamic acid
CID 22507604
N-dodecyl-1-methylpyridin-1-ium-4-carboxamide;hydrobromide
CID 126959756
4-[[[2-(4-butylphenyl)acetyl]amino]methyl]-N,N-dimethylbenzamide
CID 46422120
4-butyl-1-methylpyridin-1-ium fluoride
CID 171569947
N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
CID 60918762
N-pentyl-4-propylbenzamide
CID 70894308
N-[(4-bromophenyl)methyl]-4-ethylbenzamide
CID 61400403
4-butyl-N-[2-ethyl-2-(hydroxymethyl)butyl]benzamide
CID 106251909
4-butyl-N-(2-ethylhexyl)benzamide
CID 91723782

Frequently Asked Questions

What is the IUPAC name of N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide (CID 123663391) is N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide is CCCCc1ccc(CNC(=O)c2cc[n+](C)cc2)cc1.
What is the InChIKey of N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide?
The InChIKey is BLXVFRZWXDIMJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O/c1-3-4-5-15-6-8-16(9-7-15)14-19-18(21)17-10-12-20(2)13-11-17/h6-13H,3-5,14H2,1-2H3/p+1.
What are the key properties of N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide?
N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide has a molecular weight of 283.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide is sourced from PubChem (CID 123663391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).