N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide

C17H21N4O3+ — CID 170361230

IUPACN-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
SMILESCCOc1cc(N)c(/C=N/C)cc1NC(=O)c1cccc(C)[n+]1O
InChIInChI=1S/C17H20N4O3/c1-4-24-16-9-13(18)12(10-19-3)8-14(16)20-17(22)15-7-5-6-11(2)21(15)23/h5-10,18,22-23H,4H2,1-3H3/p+1/b19-10+
InChIKeyBWVXOADSTIUYTN-VXLYETTFSA-O
MW329.38 g/mol
LogP1.80
Rot. Bonds5

About N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide

N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide (PubChem CID 170361230) has the molecular formula C17H21N4O3+ and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
PubChem CID170361230
Molecular FormulaC17H21N4O3+
Molecular Weight329.38 g/mol
Exact Mass329.16
IUPAC NameN-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
SMILESCCOc1cc(N)c(/C=N/C)cc1NC(=O)c1cccc(C)[n+]1O
InChIInChI=1S/C17H20N4O3/c1-4-24-16-9-13(18)12(10-19-3)8-14(16)20-17(22)15-7-5-6-11(2)21(15)23/h5-10,18,22-23H,4H2,1-3H3/p+1/b19-10+
InChIKeyBWVXOADSTIUYTN-VXLYETTFSA-O
XLogP1.80
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 167113963
N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170361096
N-[4-amino-2-ethoxy-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170359632
N-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170355088
N-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170354739
N-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170348342
3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid
CID 87367296
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
3-amino-N-(2-ethoxy-5-methylphenyl)-2-methylbenzamide
CID 91684333
N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170361448
4-(benzhydrylideneamino)-5-ethoxy-2-(methyliminomethyl)aniline
CID 177040479
N-(4-amino-2,5-diethoxyphenyl)-2-methoxybenzamide
CID 23464291

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide (CID 170361230) is N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide is CCOc1cc(N)c(/C=N/C)cc1NC(=O)c1cccc(C)[n+]1O.
What is the InChIKey of N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
The InChIKey is BWVXOADSTIUYTN-VXLYETTFSA-O. The full InChI is InChI=1S/C17H20N4O3/c1-4-24-16-9-13(18)12(10-19-3)8-14(16)20-17(22)15-7-5-6-11(2)21(15)23/h5-10,18,22-23H,4H2,1-3H3/p+1/b19-10+.
What are the key properties of N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170361230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).