N-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide

C23H29N3O2 — CID 6369738

IUPACN-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide
SMILESCCCCC/C(=N\NC(=O)CCC(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H29N3O2/c1-2-3-6-15-21(20-13-9-5-10-14-20)25-26-23(28)17-16-22(27)24-18-19-11-7-4-8-12-19/h4-5,7-14H,2-3,6,15-18H2,1H3,(H,24,27)(H,26,28)/b25-21+
InChIKeyHDSSVBDHPBLCQI-NJNXFGOHSA-N
MW379.50 g/mol
LogP4.18
Rot. Bonds11

About N-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide

N-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide (PubChem CID 6369738) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide
PubChem CID6369738
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC NameN-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide
SMILESCCCCC/C(=N\NC(=O)CCC(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H29N3O2/c1-2-3-6-15-21(20-13-9-5-10-14-20)25-26-23(28)17-16-22(27)24-18-19-11-7-4-8-12-19/h4-5,7-14H,2-3,6,15-18H2,1H3,(H,24,27)(H,26,28)/b25-21+
InChIKeyHDSSVBDHPBLCQI-NJNXFGOHSA-N
XLogP4.18
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide?
The IUPAC name of N-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide (CID 6369738) is N-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide.
What is the SMILES notation for N-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide?
The canonical SMILES for N-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide is CCCCC/C(=N\NC(=O)CCC(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide?
The InChIKey is HDSSVBDHPBLCQI-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-2-3-6-15-21(20-13-9-5-10-14-20)25-26-23(28)17-16-22(27)24-18-19-11-7-4-8-12-19/h4-5,7-14H,2-3,6,15-18H2,1H3,(H,24,27)(H,26,28)/b25-21+.
What are the key properties of N-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide?
N-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide has a molecular weight of 379.50 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(E)-1-phenylhexylideneamino]butanediamide is sourced from PubChem (CID 6369738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).