N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide

C21H25N3O5 — CID 135749482

IUPACN-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide
SMILESCCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=O)c2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C21H25N3O5/c1-5-6-20(26)22-15-7-8-19(25)18(11-15)13(2)23-24-21(27)14-9-16(28-3)12-17(10-14)29-4/h7-12,25H,5-6H2,1-4H3,(H,22,26)(H,24,27)/b23-13+
InChIKeyMCWWLGBPPYLPGL-YDZHTSKRSA-N
MW399.45 g/mol
LogP3.30
Rot. Bonds8

About N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide

N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide (PubChem CID 135749482) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide
PubChem CID135749482
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide
SMILESCCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=O)c2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C21H25N3O5/c1-5-6-20(26)22-15-7-8-19(25)18(11-15)13(2)23-24-21(27)14-9-16(28-3)12-17(10-14)29-4/h7-12,25H,5-6H2,1-4H3,(H,22,26)(H,24,27)/b23-13+
InChIKeyMCWWLGBPPYLPGL-YDZHTSKRSA-N
XLogP3.30
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-fluorobenzamide
CID 135824450
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide
CID 135811520
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135771135
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3,5-dimethoxybenzamide
CID 135582408
4-(butanoylamino)-N-[1-(2,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 3380721
3,5-dimethoxy-N-[1-[4-(propanoylamino)phenyl]ethylideneamino]benzamide
CID 1018787
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135730809
N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide
CID 135784671
N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
CID 135731077
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 6381242
N-[(Z)-1-(2,5-dihydroxyphenyl)propylideneamino]-3,5-dimethoxybenzamide
CID 135621568
N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 5342164

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide (CID 135749482) is N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide is CCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=O)c2cc(OC)cc(OC)c2)c1.
What is the InChIKey of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide?
The InChIKey is MCWWLGBPPYLPGL-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-5-6-20(26)22-15-7-8-19(25)18(11-15)13(2)23-24-21(27)14-9-16(28-3)12-17(10-14)29-4/h7-12,25H,5-6H2,1-4H3,(H,22,26)(H,24,27)/b23-13+.
What are the key properties of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide?
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide has a molecular weight of 399.45 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide is sourced from PubChem (CID 135749482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).