but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid

C20H20N4O4 — CID 89499308

IUPACbut-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid
SMILESC#CCCN(C(=O)O)c1cccc(CO/N=C(\C(=O)NC)c2ccccc2)n1
InChIInChI=1S/C20H20N4O4/c1-3-4-13-24(20(26)27)17-12-8-11-16(22-17)14-28-23-18(19(25)21-2)15-9-6-5-7-10-15/h1,5-12H,4,13-14H2,2H3,(H,21,25)(H,26,27)/b23-18-
InChIKeyZGDWZERKNBFBIB-NKFKGCMQSA-N
MW380.40 g/mol
LogP2.26
Rot. Bonds8

About but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid

but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid (PubChem CID 89499308) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Namebut-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid
PubChem CID89499308
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Namebut-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid
SMILESC#CCCN(C(=O)O)c1cccc(CO/N=C(\C(=O)NC)c2ccccc2)n1
InChIInChI=1S/C20H20N4O4/c1-3-4-13-24(20(26)27)17-12-8-11-16(22-17)14-28-23-18(19(25)21-2)15-9-6-5-7-10-15/h1,5-12H,4,13-14H2,2H3,(H,21,25)(H,26,27)/b23-18-
InChIKeyZGDWZERKNBFBIB-NKFKGCMQSA-N
XLogP2.26
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid 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

(2E)-2-methoxyimino-N-methyl-2-phenylacetamide
CID 18413242
tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 137071321
2-[(6-amino-2-pyridinyl)methoxyimino]-N'-hydroxy-2-phenylethanimidamide
CID 136626363
2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89349682
N-but-3-ynyl-N-methylbenzamide
CID 10773933
tert-butyl N-(2-cyclohexylethyl)-N-[6-[[(Z)-[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 140660332
(2E)-2-methoxyimino-N-methyl-2-[2-[(4-prop-2-ynoxyphenoxy)methyl]phenyl]acetamide
CID 22419093
oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89349716
(2E)-2-[3-ethenyl-2-[[(E)-1-phenylethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 157024023
methyl 2-[N-methoxy-C-(methylcarbamoyl)carbonimidoyl]-N-phenylmethoxybenzenecarboximidate
CID 54258204
(2Z)-2-ethoxyimino-N-[[(E)-N-ethoxy-C-phenylcarbonimidoyl]carbamoyl]-2-phenylacetamide
CID 135713827
(4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89349698

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid?
The IUPAC name of but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid (CID 89499308) is but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid?
The canonical SMILES for but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid is C#CCCN(C(=O)O)c1cccc(CO/N=C(\C(=O)NC)c2ccccc2)n1.
What is the InChIKey of but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid?
The InChIKey is ZGDWZERKNBFBIB-NKFKGCMQSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-3-4-13-24(20(26)27)17-12-8-11-16(22-17)14-28-23-18(19(25)21-2)15-9-6-5-7-10-15/h1,5-12H,4,13-14H2,2H3,(H,21,25)(H,26,27)/b23-18-.
What are the key properties of but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid?
but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid has a molecular weight of 380.40 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 89499308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).