N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide

C32H33N7O2 — CID 46934824

IUPACN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2ccc(Nc3ccccc3C(=O)N/N=C/c3ccc(N(C)C)cc3)cc2)cc1
InChIInChI=1S/C32H33N7O2/c1-38(2)27-17-9-23(10-18-27)21-33-36-31(40)25-13-15-26(16-14-25)35-30-8-6-5-7-29(30)32(41)37-34-22-24-11-19-28(20-12-24)39(3)4/h5-22,35H,1-4H3,(H,36,40)(H,37,41)/b33-21+,34-22+
InChIKeyAXHBAEZOZWQOLK-WXGDAXOSSA-N
MW547.66 g/mol
LogP5.09
Rot. Bonds10

About N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide

N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide (PubChem CID 46934824) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide.

Molecular Properties

Compound NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide
PubChem CID46934824
Molecular FormulaC32H33N7O2
Molecular Weight547.66 g/mol
Exact Mass547.27
IUPAC NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2ccc(Nc3ccccc3C(=O)N/N=C/c3ccc(N(C)C)cc3)cc2)cc1
InChIInChI=1S/C32H33N7O2/c1-38(2)27-17-9-23(10-18-27)21-33-36-31(40)25-13-15-26(16-14-25)35-30-8-6-5-7-29(30)32(41)37-34-22-24-11-19-28(20-12-24)39(3)4/h5-22,35H,1-4H3,(H,36,40)(H,37,41)/b33-21+,34-22+
InChIKeyAXHBAEZOZWQOLK-WXGDAXOSSA-N
XLogP5.09
TPSA101.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide?
The IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide (CID 46934824) is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide.
What is the SMILES notation for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide?
The canonical SMILES for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide is CN(C)c1ccc(/C=N/NC(=O)c2ccc(Nc3ccccc3C(=O)N/N=C/c3ccc(N(C)C)cc3)cc2)cc1.
What is the InChIKey of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide?
The InChIKey is AXHBAEZOZWQOLK-WXGDAXOSSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-38(2)27-17-9-23(10-18-27)21-33-36-31(40)25-13-15-26(16-14-25)35-30-8-6-5-7-29(30)32(41)37-34-22-24-11-19-28(20-12-24)39(3)4/h5-22,35H,1-4H3,(H,36,40)(H,37,41)/b33-21+,34-22+.
What are the key properties of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide?
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide has a molecular weight of 547.66 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[4-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]anilino]benzamide is sourced from PubChem (CID 46934824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).