5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide

C19H20ClN3O4 — CID 3105445

IUPAC5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
SMILESCOc1ccc(CNC(=O)CC(C)=NNC(=O)c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C19H20ClN3O4/c1-12(22-23-19(26)16-10-14(20)5-8-17(16)24)9-18(25)21-11-13-3-6-15(27-2)7-4-13/h3-8,10,24H,9,11H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyOFBFPDCFFZJVPI-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.87
Rot. Bonds7

About 5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide

5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 3105445) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID3105445
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
SMILESCOc1ccc(CNC(=O)CC(C)=NNC(=O)c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C19H20ClN3O4/c1-12(22-23-19(26)16-10-14(20)5-8-17(16)24)9-18(25)21-11-13-3-6-15(27-2)7-4-13/h3-8,10,24H,9,11H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyOFBFPDCFFZJVPI-UHFFFAOYSA-N
XLogP2.87
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.87
H-Bond Donors ≤ 53
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

2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
CID 3105443
N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 3610690
3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
CID 3105446
5-chloro-N-[[4-(4-ethoxyanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
CID 3129907
5-chloro-N-[[4-(2,5-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
CID 3634372
N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide
CID 3130015
2,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 779696
(4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 92540458
2-(2,5-dihydroxyphenyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 71715351
5-chloro-N-[(4-methoxyphenyl)methyl]-2-(methylamino)benzamide
CID 62173121
5-chloro-2-hydroxy-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 18225179
N-(2,4-dichlorophenyl)-3-[[2-(4-methoxyphenyl)acetyl]hydrazinylidene]butanamide
CID 3919740

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide (CID 3105445) is 5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide is COc1ccc(CNC(=O)CC(C)=NNC(=O)c2cc(Cl)ccc2O)cc1.
What is the InChIKey of 5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is OFBFPDCFFZJVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-12(22-23-19(26)16-10-14(20)5-8-17(16)24)9-18(25)21-11-13-3-6-15(27-2)7-4-13/h3-8,10,24H,9,11H2,1-2H3,(H,21,25)(H,23,26).
What are the key properties of 5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide?
5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 389.84 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 3105445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).