N-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide

C18H27N3O2 — CID 54784755

IUPACN-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide
SMILESCCCCC/C(C)=N/NC(=O)c1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C18H27N3O2/c1-5-6-7-8-14(4)20-21-18(23)15-9-11-16(12-10-15)19-17(22)13(2)3/h9-13H,5-8H2,1-4H3,(H,19,22)(H,21,23)/b20-14+
InChIKeyDEUSCYAAGKCDOB-XSFVSMFZSA-N
MW317.43 g/mol
LogP3.97
Rot. Bonds8

About N-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide

N-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide (PubChem CID 54784755) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide
PubChem CID54784755
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide
SMILESCCCCC/C(C)=N/NC(=O)c1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C18H27N3O2/c1-5-6-7-8-14(4)20-21-18(23)15-9-11-16(12-10-15)19-17(22)13(2)3/h9-13H,5-8H2,1-4H3,(H,19,22)(H,21,23)/b20-14+
InChIKeyDEUSCYAAGKCDOB-XSFVSMFZSA-N
XLogP3.97
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-acetamido-N-[(Z)-hexan-2-ylideneamino]benzamide
CID 6134713
2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide
CID 54792173
N-[(E)-heptan-2-ylideneamino]-4-phenylbenzamide
CID 54784798
N-[(Z)-ethylideneamino]-4-(2-methylpropanoylamino)benzamide
CID 71207836
N-[(E)-butan-2-ylideneamino]-4-(propanoylamino)benzamide
CID 40539272
4-(pentanoylamino)-N-(1-phenylhexylideneamino)benzamide
CID 4926193
N-[(E)-heptan-2-ylideneamino]-4-prop-2-enoxybenzamide
CID 54784631
N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide
CID 17100521
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
N-[1-(2-hydroxyphenyl)ethylideneamino]-4-(2-methylpropanoylamino)benzamide
CID 4925144
N-[4-(hydrazinecarbonyl)phenyl]-2-methylpropanamide
CID 952336

Frequently Asked Questions

What is the IUPAC name of N-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide?
The IUPAC name of N-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide (CID 54784755) is N-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide.
What is the SMILES notation for N-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide?
The canonical SMILES for N-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide is CCCCC/C(C)=N/NC(=O)c1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of N-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide?
The InChIKey is DEUSCYAAGKCDOB-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-5-6-7-8-14(4)20-21-18(23)15-9-11-16(12-10-15)19-17(22)13(2)3/h9-13H,5-8H2,1-4H3,(H,19,22)(H,21,23)/b20-14+.
What are the key properties of N-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide?
N-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide has a molecular weight of 317.43 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide is sourced from PubChem (CID 54784755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).