1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine

C22H28N4 — CID 143569041

IUPAC1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine
SMILESCN/C=C\C=C/C/C(C)=N/N(C)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C22H28N4/c1-19(10-6-5-9-17-23-2)25-26(3)22-15-13-21(14-16-22)24-18-20-11-7-4-8-12-20/h4-9,11-17,23-24H,10,18H2,1-3H3/b6-5-,17-9-,25-19+
InChIKeyIKQUKCILBVXDIQ-SDUMKFEGSA-N
MW348.49 g/mol
LogP4.79
Rot. Bonds9

About 1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine

1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine (PubChem CID 143569041) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine
PubChem CID143569041
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Name1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine
SMILESCN/C=C\C=C/C/C(C)=N/N(C)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C22H28N4/c1-19(10-6-5-9-17-23-2)25-26(3)22-15-13-21(14-16-22)24-18-20-11-7-4-8-12-20/h4-9,11-17,23-24H,10,18H2,1-3H3/b6-5-,17-9-,25-19+
InChIKeyIKQUKCILBVXDIQ-SDUMKFEGSA-N
XLogP4.79
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine?
The IUPAC name of 1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine (CID 143569041) is 1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine.
What is the SMILES notation for 1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine?
The canonical SMILES for 1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine is CN/C=C\C=C/C/C(C)=N/N(C)c1ccc(NCc2ccccc2)cc1.
What is the InChIKey of 1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine?
The InChIKey is IKQUKCILBVXDIQ-SDUMKFEGSA-N. The full InChI is InChI=1S/C22H28N4/c1-19(10-6-5-9-17-23-2)25-26(3)22-15-13-21(14-16-22)24-18-20-11-7-4-8-12-20/h4-9,11-17,23-24H,10,18H2,1-3H3/b6-5-,17-9-,25-19+.
What are the key properties of 1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine?
1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine has a molecular weight of 348.49 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-N-methyl-4-N-[(E)-[(4Z,6Z)-7-(methylamino)hepta-4,6-dien-2-ylidene]amino]benzene-1,4-diamine is sourced from PubChem (CID 143569041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).