N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide

C19H22N4O3 — CID 4585260

IUPACN-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)CC(C)=NNC(=O)c2ccncc2)cc1
InChIInChI=1S/C19H22N4O3/c1-14(22-23-19(25)16-8-10-20-11-9-16)13-18(24)21-12-7-15-3-5-17(26-2)6-4-15/h3-6,8-11H,7,12-13H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyLXKKQWZDOQVNEH-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.94
Rot. Bonds8

About N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide

N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide (PubChem CID 4585260) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
PubChem CID4585260
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)CC(C)=NNC(=O)c2ccncc2)cc1
InChIInChI=1S/C19H22N4O3/c1-14(22-23-19(25)16-8-10-20-11-9-16)13-18(24)21-12-7-15-3-5-17(26-2)6-4-15/h3-6,8-11H,7,12-13H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyLXKKQWZDOQVNEH-UHFFFAOYSA-N
XLogP1.94
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.94
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'}

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Related Compounds

4-methoxy-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
CID 9359348
4-bromo-N-[(Z)-[4-oxo-4-(2-phenylethylamino)butan-2-ylidene]amino]benzamide
CID 6382480
1-[2-(4-methoxyphenyl)ethyl]-3-prop-1-en-2-ylurea
CID 108910187
N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 2272217
N-(4-chloro-2,5-dimethoxyphenyl)-N'-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]oxamide
CID 4203158
4-fluoro-N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 27548793
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]pyridine-4-carboxamide
CID 6173282
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528
N-[2-(4-methoxyphenyl)ethylcarbamothioyl]benzamide
CID 4266550
N-[(E)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 98157343
4-N-[2-(4-methoxyphenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042916

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide (CID 4585260) is N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide is COc1ccc(CCNC(=O)CC(C)=NNC(=O)c2ccncc2)cc1.
What is the InChIKey of N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is LXKKQWZDOQVNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-14(22-23-19(25)16-8-10-20-11-9-16)13-18(24)21-12-7-15-3-5-17(26-2)6-4-15/h3-6,8-11H,7,12-13H2,1-2H3,(H,21,24)(H,23,25).
What are the key properties of N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide?
N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 4585260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).