N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide

C16H15BrN4O2 — CID 6085415

IUPACN-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
SMILESC/C(CC(=O)Nc1ccc(Br)cc1)=N\NC(=O)c1ccncc1
InChIInChI=1S/C16H15BrN4O2/c1-11(20-21-16(23)12-6-8-18-9-7-12)10-15(22)19-14-4-2-13(17)3-5-14/h2-9H,10H2,1H3,(H,19,22)(H,21,23)/b20-11+
InChIKeyWGIZFJWWAOWGCR-RGVLZGJSSA-N
MW375.23 g/mol
LogP2.98
Rot. Bonds5

About N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide

N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide (PubChem CID 6085415) has the molecular formula C16H15BrN4O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
PubChem CID6085415
Molecular FormulaC16H15BrN4O2
Molecular Weight375.23 g/mol
Exact Mass374.04
IUPAC NameN-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
SMILESC/C(CC(=O)Nc1ccc(Br)cc1)=N\NC(=O)c1ccncc1
InChIInChI=1S/C16H15BrN4O2/c1-11(20-21-16(23)12-6-8-18-9-7-12)10-15(22)19-14-4-2-13(17)3-5-14/h2-9H,10H2,1H3,(H,19,22)(H,21,23)/b20-11+
InChIKeyWGIZFJWWAOWGCR-RGVLZGJSSA-N
XLogP2.98
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide
CID 3481558
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 5342164
4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 6012087
N-[(Z)-pentan-2-ylideneamino]pyridine-4-carboxamide
CID 6114549
4-[[(3E)-3-[(4-acetamidobenzoyl)hydrazinylidene]butanoyl]amino]benzamide
CID 6186119
3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 603233
N-[(E)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 98157343
N-[(E)-butan-2-ylideneamino]-4-(propanoylamino)benzamide
CID 40539272
4-acetamido-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 6134709
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
N-[(E)-1-pyridin-4-ylethylideneamino]pyridine-4-carboxamide
CID 5402716

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide (CID 6085415) is N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide is C/C(CC(=O)Nc1ccc(Br)cc1)=N\NC(=O)c1ccncc1.
What is the InChIKey of N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is WGIZFJWWAOWGCR-RGVLZGJSSA-N. The full InChI is InChI=1S/C16H15BrN4O2/c1-11(20-21-16(23)12-6-8-18-9-7-12)10-15(22)19-14-4-2-13(17)3-5-14/h2-9H,10H2,1H3,(H,19,22)(H,21,23)/b20-11+.
What are the key properties of N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 375.23 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 6085415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).