N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide

C23H29N3O3 — CID 135811520

IUPACN-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide
SMILESCCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H29N3O3/c1-6-7-21(28)24-18-12-13-20(27)19(14-18)15(2)25-26-22(29)16-8-10-17(11-9-16)23(3,4)5/h8-14,27H,6-7H2,1-5H3,(H,24,28)(H,26,29)/b25-15+
InChIKeyKKDJFPNEPOXCMJ-MFKUBSTISA-N
MW395.50 g/mol
LogP4.58
Rot. Bonds6

About N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide

N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide (PubChem CID 135811520) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide
PubChem CID135811520
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide
SMILESCCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H29N3O3/c1-6-7-21(28)24-18-12-13-20(27)19(14-18)15(2)25-26-22(29)16-8-10-17(11-9-16)23(3,4)5/h8-14,27H,6-7H2,1-5H3,(H,24,28)(H,26,29)/b25-15+
InChIKeyKKDJFPNEPOXCMJ-MFKUBSTISA-N
XLogP4.58
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]-3,5-dimethoxybenzamide
CID 135749482
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135771135
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135730809
4-tert-butyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135445579
N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
CID 135731077
4-(butanoylamino)-N-[1-(2,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 3380721
N-[3-(butanoylamino)phenyl]-4-tert-butylbenzamide
CID 4003152
N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide
CID 135784671
4-(butanoylamino)-N-(1-cyclopropylethylideneamino)benzamide
CID 913667
N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
CID 135689849
N-(1-naphthalen-1-ylethylideneamino)-4-(octanoylamino)benzamide
CID 4245572

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide?
The IUPAC name of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide (CID 135811520) is N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide?
The canonical SMILES for N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide is CCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide?
The InChIKey is KKDJFPNEPOXCMJ-MFKUBSTISA-N. The full InChI is InChI=1S/C23H29N3O3/c1-6-7-21(28)24-18-12-13-20(27)19(14-18)15(2)25-26-22(29)16-8-10-17(11-9-16)23(3,4)5/h8-14,27H,6-7H2,1-5H3,(H,24,28)(H,26,29)/b25-15+.
What are the key properties of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide?
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide has a molecular weight of 395.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide is sourced from PubChem (CID 135811520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).