N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide

C13H19N4O3+ — CID 8991051

IUPACN-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide
SMILESC/C(=N/O)C(=O)NCCCNC(=O)c1cc[n+](C)cc1
InChIInChI=1S/C13H18N4O3/c1-10(16-20)12(18)14-6-3-7-15-13(19)11-4-8-17(2)9-5-11/h4-5,8-9H,3,6-7H2,1-2H3,(H2-,14,15,18,19,20)/p+1
InChIKeyIKGFTUJIKJGVPP-UHFFFAOYSA-O
MW279.32 g/mol
LogP-0.40
Rot. Bonds6

About N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide

N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide (PubChem CID 8991051) has the molecular formula C13H19N4O3+ and a molecular weight of 279.32 g/mol. Its IUPAC name is N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide
PubChem CID8991051
Molecular FormulaC13H19N4O3+
Molecular Weight279.32 g/mol
Exact Mass279.15
IUPAC NameN-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide
SMILESC/C(=N/O)C(=O)NCCCNC(=O)c1cc[n+](C)cc1
InChIInChI=1S/C13H18N4O3/c1-10(16-20)12(18)14-6-3-7-15-13(19)11-4-8-17(2)9-5-11/h4-5,8-9H,3,6-7H2,1-2H3,(H2-,14,15,18,19,20)/p+1
InChIKeyIKGFTUJIKJGVPP-UHFFFAOYSA-O
XLogP-0.40
TPSA94.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-4-methylpyrazin-4-ium-2-carboxamide
CID 8991053
N-dodecyl-1-methylpyridin-1-ium-4-carboxamide;hydrobromide
CID 126959756
(2Z)-2-hydroxyimino-N-[3-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propylamino]propyl]propanamide
CID 6411323
3-[(4-acetylbenzoyl)amino]propylcarbamic acid
CID 130234189
N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide
CID 39847983
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
4-methyl-N-[3-(methylamino)propyl]benzamide
CID 18336628
N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide
CID 76947565
N-(3-acetamidopropyl)-4-phenylbenzamide
CID 38450168
N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43553032

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide?
The IUPAC name of N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide (CID 8991051) is N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide is C/C(=N/O)C(=O)NCCCNC(=O)c1cc[n+](C)cc1.
What is the InChIKey of N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide?
The InChIKey is IKGFTUJIKJGVPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4O3/c1-10(16-20)12(18)14-6-3-7-15-13(19)11-4-8-17(2)9-5-11/h4-5,8-9H,3,6-7H2,1-2H3,(H2-,14,15,18,19,20)/p+1.
What are the key properties of N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide?
N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide has a molecular weight of 279.32 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propyl]-1-methylpyridin-1-ium-4-carboxamide is sourced from PubChem (CID 8991051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).