N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide

C21H27N4O3+ — CID 167113963

IUPACN-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
SMILESCOc1cc(N)c(/C=N/C2CCCCC2)cc1NC(=O)c1cccc(C)[n+]1O
InChIInChI=1S/C21H26N4O3/c1-14-7-6-10-19(25(14)27)21(26)24-18-11-15(17(22)12-20(18)28-2)13-23-16-8-4-3-5-9-16/h6-7,10-13,16,22,26-27H,3-5,8-9H2,1-2H3/p+1/b23-13+
InChIKeyDTCJQHRRFRAEBF-YDZHTSKRSA-O
MW383.47 g/mol
LogP3.11
Rot. Bonds5

About N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide

N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide (PubChem CID 167113963) has the molecular formula C21H27N4O3+ and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
PubChem CID167113963
Molecular FormulaC21H27N4O3+
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC NameN-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
SMILESCOc1cc(N)c(/C=N/C2CCCCC2)cc1NC(=O)c1cccc(C)[n+]1O
InChIInChI=1S/C21H26N4O3/c1-14-7-6-10-19(25(14)27)21(26)24-18-11-15(17(22)12-20(18)28-2)13-23-16-8-4-3-5-9-16/h6-7,10-13,16,22,26-27H,3-5,8-9H2,1-2H3/p+1/b23-13+
InChIKeyDTCJQHRRFRAEBF-YDZHTSKRSA-O
XLogP3.11
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.11
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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Launch Full Analysis

Related Compounds

N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170361230
N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170361448
N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170361096
N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide
CID 155752328
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-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170348342
N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide
CID 170351216
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-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170355088
N-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide
CID 170349731
N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170361364
cobalt(2+);bis(2-(cyclohexyliminomethyl)-6-methoxyphenolate)
CID 139206912

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide (CID 167113963) is N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide is COc1cc(N)c(/C=N/C2CCCCC2)cc1NC(=O)c1cccc(C)[n+]1O.
What is the InChIKey of N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
The InChIKey is DTCJQHRRFRAEBF-YDZHTSKRSA-O. The full InChI is InChI=1S/C21H26N4O3/c1-14-7-6-10-19(25(14)27)21(26)24-18-11-15(17(22)12-20(18)28-2)13-23-16-8-4-3-5-9-16/h6-7,10-13,16,22,26-27H,3-5,8-9H2,1-2H3/p+1/b23-13+.
What are the key properties of N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 167113963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).