1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride

C16H18ClN3O3 — CID 126460344

IUPAC1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
SMILESCOc1ccc(/C=N/NC(=O)c2ccc[n+](CCO)c2)cc1.[Cl-]
InChIInChI=1S/C16H17N3O3.ClH/c1-22-15-6-4-13(5-7-15)11-17-18-16(21)14-3-2-8-19(12-14)9-10-20;/h2-8,11-12,20H,9-10H2,1H3;1H/b17-11+;
InChIKeyBMXVSBOZJBDCTK-SJDTYFKWSA-N
MW335.79 g/mol
LogP-2.26
Rot. Bonds6

About 1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride

1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride (PubChem CID 126460344) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
PubChem CID126460344
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
SMILESCOc1ccc(/C=N/NC(=O)c2ccc[n+](CCO)c2)cc1.[Cl-]
InChIInChI=1S/C16H17N3O3.ClH/c1-22-15-6-4-13(5-7-15)11-17-18-16(21)14-3-2-8-19(12-14)9-10-20;/h2-8,11-12,20H,9-10H2,1H3;1H/b17-11+;
InChIKeyBMXVSBOZJBDCTK-SJDTYFKWSA-N
XLogP-2.26
TPSA74.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 5-2.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
CID 136632835
N-[(E)-(4-fluorophenyl)methylideneamino]-4-methoxybenzamide
CID 6870619
4-methoxy-N-[(E)-(4-phenoxyphenyl)methylideneamino]benzamide
CID 96843104
N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 166606581
1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
CID 2848962
N-[(E)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-methoxybenzamide
CID 6874443
2-methoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 6861691
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215527
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
N-[(4-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 583796
4-methoxy-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 584913
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-methoxybenzamide
CID 5412030

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride?
The IUPAC name of 1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride (CID 126460344) is 1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride.
What is the SMILES notation for 1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride?
The canonical SMILES for 1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride is COc1ccc(/C=N/NC(=O)c2ccc[n+](CCO)c2)cc1.[Cl-].
What is the InChIKey of 1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride?
The InChIKey is BMXVSBOZJBDCTK-SJDTYFKWSA-N. The full InChI is InChI=1S/C16H17N3O3.ClH/c1-22-15-6-4-13(5-7-15)11-17-18-16(21)14-3-2-8-19(12-14)9-10-20;/h2-8,11-12,20H,9-10H2,1H3;1H/b17-11+;.
What are the key properties of 1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride?
1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride has a molecular weight of 335.79 g/mol, XLogP of -2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride is sourced from PubChem (CID 126460344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).