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

C19H21N3O4 — CID 3105446

IUPAC3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
SMILESCOc1ccc(CNC(=O)CC(C)=NNC(=O)c2cccc(O)c2)cc1
InChIInChI=1S/C19H21N3O4/c1-13(21-22-19(25)15-4-3-5-16(23)11-15)10-18(24)20-12-14-6-8-17(26-2)9-7-14/h3-9,11,23H,10,12H2,1-2H3,(H,20,24)(H,22,25)
InChIKeyXHBQMQIYHBFTTG-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.21
Rot. Bonds7

About 3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide

3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 3105446) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID3105446
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
SMILESCOc1ccc(CNC(=O)CC(C)=NNC(=O)c2cccc(O)c2)cc1
InChIInChI=1S/C19H21N3O4/c1-13(21-22-19(25)15-4-3-5-16(23)11-15)10-18(24)20-12-14-6-8-17(26-2)9-7-14/h3-9,11,23H,10,12H2,1-2H3,(H,20,24)(H,22,25)
InChIKeyXHBQMQIYHBFTTG-UHFFFAOYSA-N
XLogP2.21
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.21
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
5-chloro-2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
CID 3105445
(4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 92540458
N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3130009
3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
CID 3923844
N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 3610690
2-(2,5-dihydroxyphenyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 71715351
N-[[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 4585260
N-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6321959
N-[(Z)-[4-(furan-2-ylmethylamino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 6379341
4-methoxy-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
CID 9359348
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide (CID 3105446) is 3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide is COc1ccc(CNC(=O)CC(C)=NNC(=O)c2cccc(O)c2)cc1.
What is the InChIKey of 3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is XHBQMQIYHBFTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-13(21-22-19(25)15-4-3-5-16(23)11-15)10-18(24)20-12-14-6-8-17(26-2)9-7-14/h3-9,11,23H,10,12H2,1-2H3,(H,20,24)(H,22,25).
What are the key properties of 3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide?
3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 355.39 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 3105446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).