N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide

C21H18ClN3O3 — CID 17385865

IUPACN-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
SMILESC/C(CC(=O)Nc1ccccc1Cl)=N\NC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C21H18ClN3O3/c1-13(10-20(27)23-18-9-5-4-8-17(18)22)24-25-21(28)16-11-14-6-2-3-7-15(14)12-19(16)26/h2-9,11-12,26H,10H2,1H3,(H,23,27)(H,25,28)/b24-13+
InChIKeyVSVSGXAGLKBTDN-ZMOGYAJESA-N
MW395.85 g/mol
LogP4.33
Rot. Bonds5

About N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide

N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 17385865) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID17385865
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC NameN-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
SMILESC/C(CC(=O)Nc1ccccc1Cl)=N\NC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C21H18ClN3O3/c1-13(10-20(27)23-18-9-5-4-8-17(18)22)24-25-21(28)16-11-14-6-2-3-7-15(14)12-19(16)26/h2-9,11-12,26H,10H2,1H3,(H,23,27)(H,25,28)/b24-13+
InChIKeyVSVSGXAGLKBTDN-ZMOGYAJESA-N
XLogP4.33
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 8022864
N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 3610690
5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
CID 3634372
N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
CID 5344897
N-(2-chlorophenyl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 7227296
N-[[4-(3-chloro-2-methylanilino)-4-oxobutan-2-ylidene]amino]-2-iodobenzamide
CID 3403984
2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 3948634
3-hydroxy-N-(1-naphthalen-1-ylethylideneamino)naphthalene-2-carboxamide
CID 4313343
N-[[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]-2-chlorobenzamide
CID 4668020
N-[(4-anilino-4-oxobutan-2-ylidene)amino]-2-hydroxybenzamide
CID 4287242
N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5404510
N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide
CID 4115333

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide (CID 17385865) is N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide is C/C(CC(=O)Nc1ccccc1Cl)=N\NC(=O)c1cc2ccccc2cc1O.
What is the InChIKey of N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is VSVSGXAGLKBTDN-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-13(10-20(27)23-18-9-5-4-8-17(18)22)24-25-21(28)16-11-14-6-2-3-7-15(14)12-19(16)26/h2-9,11-12,26H,10H2,1H3,(H,23,27)(H,25,28)/b24-13+.
What are the key properties of N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 395.85 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 17385865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).