[1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium

C16H18N3O3+ — CID 142835883

IUPAC[1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium
SMILESCOc1c(C(=O)O)ccc(N)c1C(=[NH2+])CCc1ccccn1
InChIInChI=1S/C16H17N3O3/c1-22-15-11(16(20)21)6-8-13(18)14(15)12(17)7-5-10-4-2-3-9-19-10/h2-4,6,8-9,17H,5,7,18H2,1H3,(H,20,21)/p+1
InChIKeyPEZBTSBEDCVHCH-UHFFFAOYSA-O
MW300.34 g/mol
LogP0.55
Rot. Bonds6

About [1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium

[1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium (PubChem CID 142835883) has the molecular formula C16H18N3O3+ and a molecular weight of 300.34 g/mol. Its IUPAC name is [1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium.

Molecular Properties

Compound Name[1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium
PubChem CID142835883
Molecular FormulaC16H18N3O3+
Molecular Weight300.34 g/mol
Exact Mass300.13
IUPAC Name[1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium
SMILESCOc1c(C(=O)O)ccc(N)c1C(=[NH2+])CCc1ccccn1
InChIInChI=1S/C16H17N3O3/c1-22-15-11(16(20)21)6-8-13(18)14(15)12(17)7-5-10-4-2-3-9-19-10/h2-4,6,8-9,17H,5,7,18H2,1H3,(H,20,21)/p+1
InChIKeyPEZBTSBEDCVHCH-UHFFFAOYSA-O
XLogP0.55
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-methoxy-3-(3-pyridin-2-ylpropanimidoyl)benzoic acid
CID 142835884
2-amino-5-(2-pyridin-2-ylethoxy)benzoic acid
CID 60988228
5-amino-6-fluoro-8-methoxy-4-oxo-7-(3-pyridin-2-ylpropylamino)-1H-quinoline-3-carboxylic acid
CID 161190568
2-amino-5-(2-pyridin-2-ylethylamino)benzoic acid
CID 60989382
1-(2,4-dimethoxyphenyl)-3-pyridin-2-ylpropan-1-one
CID 105097831
2-amino-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 104500194
N-methyl-3-pyridin-2-ylpropanamide
CID 14093010
2-amino-5-methoxy-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
CID 60955120
2-(3-pyridin-2-ylpropanoylamino)benzoic acid
CID 110468304
6-methyl-2-(2-pyridin-2-ylethoxy)pyridine-3-carboxylic acid
CID 62701733
2-(2-pyridin-2-ylethyl)benzoic acid;hydrochloride
CID 45075115
5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid
CID 75464774

Frequently Asked Questions

What is the IUPAC name of [1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium?
The IUPAC name of [1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium (CID 142835883) is [1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium.
What is the SMILES notation for [1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium?
The canonical SMILES for [1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium is COc1c(C(=O)O)ccc(N)c1C(=[NH2+])CCc1ccccn1.
What is the InChIKey of [1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium?
The InChIKey is PEZBTSBEDCVHCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3O3/c1-22-15-11(16(20)21)6-8-13(18)14(15)12(17)7-5-10-4-2-3-9-19-10/h2-4,6,8-9,17H,5,7,18H2,1H3,(H,20,21)/p+1.
What are the key properties of [1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium?
[1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium has a molecular weight of 300.34 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-amino-3-carboxy-2-methoxyphenyl)-3-pyridin-2-ylpropylidene]azanium is sourced from PubChem (CID 142835883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).