N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide

C22H20ClN3O3 — CID 3610690

IUPACN-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
SMILESCC(CC(=O)NCc1ccc(Cl)cc1)=NNC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C22H20ClN3O3/c1-14(10-21(28)24-13-15-6-8-18(23)9-7-15)25-26-22(29)19-11-16-4-2-3-5-17(16)12-20(19)27/h2-9,11-12,27H,10,13H2,1H3,(H,24,28)(H,26,29)
InChIKeyRJKUPWOTSWHYHN-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.01
Rot. Bonds6

About N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide

N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 3610690) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID3610690
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC NameN-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
SMILESCC(CC(=O)NCc1ccc(Cl)cc1)=NNC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C22H20ClN3O3/c1-14(10-21(28)24-13-15-6-8-18(23)9-7-15)25-26-22(29)19-11-16-4-2-3-5-17(16)12-20(19)27/h2-9,11-12,27H,10,13H2,1H3,(H,24,28)(H,26,29)
InChIKeyRJKUPWOTSWHYHN-UHFFFAOYSA-N
XLogP4.01
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.01
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

5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
CID 3105445
N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide
CID 3130015
2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
CID 3105443
N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 17385865
(3Z)-N-[(4-chlorophenyl)methyl]-3-[(2-phenylacetyl)hydrazinylidene]butanamide
CID 6369433
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2098297
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 8022864
3-hydroxy-N-(1-naphthalen-1-ylethylideneamino)naphthalene-2-carboxamide
CID 4313343
3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
CID 3105446
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501890
3-hydroxy-N-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]naphthalene-2-carboxamide
CID 5413691
N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5404510

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide (CID 3610690) is N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide is CC(CC(=O)NCc1ccc(Cl)cc1)=NNC(=O)c1cc2ccccc2cc1O.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is RJKUPWOTSWHYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-14(10-21(28)24-13-15-6-8-18(23)9-7-15)25-26-22(29)19-11-16-4-2-3-5-17(16)12-20(19)27/h2-9,11-12,27H,10,13H2,1H3,(H,24,28)(H,26,29).
What are the key properties of N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 409.87 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 3610690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).