N-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide

C27H27N3O2 — CID 58425971

IUPACN-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)C/N=C/c2ccc(/C=N/NC(=O)c3ccc(C)c(C)c3)cc2)cc1C
InChIInChI=1S/C27H27N3O2/c1-18-5-11-24(13-20(18)3)26(31)17-28-15-22-7-9-23(10-8-22)16-29-30-27(32)25-12-6-19(2)21(4)14-25/h5-16H,17H2,1-4H3,(H,30,32)/b28-15+,29-16+
InChIKeyBXLWICLSXGOYGU-QSXCDPBRSA-N
MW425.53 g/mol
LogP4.99
Rot. Bonds7

About N-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide

N-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide (PubChem CID 58425971) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide
PubChem CID58425971
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC NameN-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)C/N=C/c2ccc(/C=N/NC(=O)c3ccc(C)c(C)c3)cc2)cc1C
InChIInChI=1S/C27H27N3O2/c1-18-5-11-24(13-20(18)3)26(31)17-28-15-22-7-9-23(10-8-22)16-29-30-27(32)25-12-6-19(2)21(4)14-25/h5-16H,17H2,1-4H3,(H,30,32)/b28-15+,29-16+
InChIKeyBXLWICLSXGOYGU-QSXCDPBRSA-N
XLogP4.99
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide?
The IUPAC name of N-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide (CID 58425971) is N-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide is Cc1ccc(C(=O)C/N=C/c2ccc(/C=N/NC(=O)c3ccc(C)c(C)c3)cc2)cc1C.
What is the InChIKey of N-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide?
The InChIKey is BXLWICLSXGOYGU-QSXCDPBRSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-18-5-11-24(13-20(18)3)26(31)17-28-15-22-7-9-23(10-8-22)16-29-30-27(32)25-12-6-19(2)21(4)14-25/h5-16H,17H2,1-4H3,(H,30,32)/b28-15+,29-16+.
What are the key properties of N-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide?
N-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide has a molecular weight of 425.53 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide is sourced from PubChem (CID 58425971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).