N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide

C17H18N2O3 — CID 75363643

IUPACN-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCOc1ccc(C(NC(=O)c2cccc[n+]2[O-])C2CC2)cc1
InChIInChI=1S/C17H18N2O3/c1-22-14-9-7-13(8-10-14)16(12-5-6-12)18-17(20)15-4-2-3-11-19(15)21/h2-4,7-12,16H,5-6H2,1H3,(H,18,20)
InChIKeyRPKAUWRITDGGMX-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.21
Rot. Bonds5

About N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 75363643) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID75363643
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC NameN-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCOc1ccc(C(NC(=O)c2cccc[n+]2[O-])C2CC2)cc1
InChIInChI=1S/C17H18N2O3/c1-22-14-9-7-13(8-10-14)16(12-5-6-12)18-17(20)15-4-2-3-11-19(15)21/h2-4,7-12,16H,5-6H2,1H3,(H,18,20)
InChIKeyRPKAUWRITDGGMX-UHFFFAOYSA-N
XLogP2.21
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(R)-cyclopentyl(phenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 95322395
N-[cyclopropyl-(4-methoxyphenyl)methyl]benzamide
CID 46566275
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
N-[(R)-cyclopentyl(phenyl)methyl]-4-methoxybenzamide
CID 978301
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60701189
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 51929771
N-[cyclopropyl-(4-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 42925486
4-[4-[[cyclopropyl-(4-methoxyphenyl)methyl]carbamoyl]phenoxy]benzamide
CID 56545772
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3,4-difluorobenzamide
CID 46571976
N-[cyclopropyl-(4-methoxyphenyl)methyl]hydroxylamine
CID 82684518
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 37288088
N-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 55461380

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 75363643) is N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide is COc1ccc(C(NC(=O)c2cccc[n+]2[O-])C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is RPKAUWRITDGGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-22-14-9-7-13(8-10-14)16(12-5-6-12)18-17(20)15-4-2-3-11-19(15)21/h2-4,7-12,16H,5-6H2,1H3,(H,18,20).
What are the key properties of N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 298.34 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 75363643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).