N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide

C32H31N5O6 — CID 46934681

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(Nc3ccccc3C(=O)N/N=C/c3ccc(OC)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C32H31N5O6/c1-40-27-15-9-21(17-29(27)42-3)19-33-36-31(38)23-11-13-24(14-12-23)35-26-8-6-5-7-25(26)32(39)37-34-20-22-10-16-28(41-2)30(18-22)43-4/h5-20,35H,1-4H3,(H,36,38)(H,37,39)/b33-19+,34-20+
InChIKeyZYWZJZZYXFDCTB-ZXHXELASSA-N
MW581.63 g/mol
LogP4.99
Rot. Bonds12

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide (PubChem CID 46934681) has the molecular formula C32H31N5O6 and a molecular weight of 581.63 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide
PubChem CID46934681
Molecular FormulaC32H31N5O6
Molecular Weight581.63 g/mol
Exact Mass581.23
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(Nc3ccccc3C(=O)N/N=C/c3ccc(OC)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C32H31N5O6/c1-40-27-15-9-21(17-29(27)42-3)19-33-36-31(38)23-11-13-24(14-12-23)35-26-8-6-5-7-25(26)32(39)37-34-20-22-10-16-28(41-2)30(18-22)43-4/h5-20,35H,1-4H3,(H,36,38)(H,37,39)/b33-19+,34-20+
InChIKeyZYWZJZZYXFDCTB-ZXHXELASSA-N
XLogP4.99
TPSA131.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.63
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide (CID 46934681) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide is COc1ccc(/C=N/NC(=O)c2ccc(Nc3ccccc3C(=O)N/N=C/c3ccc(OC)c(OC)c3)cc2)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide?
The InChIKey is ZYWZJZZYXFDCTB-ZXHXELASSA-N. The full InChI is InChI=1S/C32H31N5O6/c1-40-27-15-9-21(17-29(27)42-3)19-33-36-31(38)23-11-13-24(14-12-23)35-26-8-6-5-7-25(26)32(39)37-34-20-22-10-16-28(41-2)30(18-22)43-4/h5-20,35H,1-4H3,(H,36,38)(H,37,39)/b33-19+,34-20+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide has a molecular weight of 581.63 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide is sourced from PubChem (CID 46934681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).