N-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide

C15H16N3O3+ — CID 143910015

IUPACN-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide
SMILESCCOc1ccc(C(=O)/N=C(\N)c2cc[nH+]cc2)c(O)c1
InChIInChI=1S/C15H15N3O3/c1-2-21-11-3-4-12(13(19)9-11)15(20)18-14(16)10-5-7-17-8-6-10/h3-9,19H,2H2,1H3,(H2,16,18,20)/p+1
InChIKeyLMQRKGTWODULLA-UHFFFAOYSA-O
MW286.31 g/mol
LogP1.15
Rot. Bonds4

About N-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide

N-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide (PubChem CID 143910015) has the molecular formula C15H16N3O3+ and a molecular weight of 286.31 g/mol. Its IUPAC name is N-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide
PubChem CID143910015
Molecular FormulaC15H16N3O3+
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC NameN-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide
SMILESCCOc1ccc(C(=O)/N=C(\N)c2cc[nH+]cc2)c(O)c1
InChIInChI=1S/C15H15N3O3/c1-2-21-11-3-4-12(13(19)9-11)15(20)18-14(16)10-5-7-17-8-6-10/h3-9,19H,2H2,1H3,(H2,16,18,20)/p+1
InChIKeyLMQRKGTWODULLA-UHFFFAOYSA-O
XLogP1.15
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[amino(pyridin-4-yl)methylidene]-2,4-diethoxybenzamide
CID 143910129
4-ethoxy-N'-(4-ethoxy-2-hydroxybenzoyl)-2-hydroxybenzohydrazide
CID 20557201
(2,4-dihydroxyphenyl)-(4-ethoxy-2-hydroxyphenyl)methanone
CID 23069395
carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427
(4-tert-butylphenyl)-(4-ethoxy-2-hydroxyphenyl)methanone
CID 151405444
2,4-diethoxybenzamide
CID 17145726
4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide
CID 18991803
2-(4-ethoxy-2-hydroxybenzoyl)benzoic acid
CID 156787374
(4-ethoxy-2-hydroxyphenyl)-(3-nitrophenyl)methanone
CID 141155514
1-(2,4-dihydroxyphenyl)-2-(4-ethoxyphenoxy)ethanone
CID 678669
cyclohexyl-(4-ethoxy-2-hydroxyphenyl)methanone
CID 12660809
2,4-diethoxybenzoate
CID 6951194

Frequently Asked Questions

What is the IUPAC name of N-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide?
The IUPAC name of N-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide (CID 143910015) is N-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide.
What is the SMILES notation for N-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide?
The canonical SMILES for N-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide is CCOc1ccc(C(=O)/N=C(\N)c2cc[nH+]cc2)c(O)c1.
What is the InChIKey of N-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide?
The InChIKey is LMQRKGTWODULLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3O3/c1-2-21-11-3-4-12(13(19)9-11)15(20)18-14(16)10-5-7-17-8-6-10/h3-9,19H,2H2,1H3,(H2,16,18,20)/p+1.
What are the key properties of N-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide?
N-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide has a molecular weight of 286.31 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(pyridin-1-ium-4-yl)methylidene]-4-ethoxy-2-hydroxybenzamide is sourced from PubChem (CID 143910015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).