N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane

C31H39N5O2 — CID 143915628

IUPACN-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane
SMILESCC.Cc1cc(C)cc(/C=N/NC(=O)CCCNc2ccc(C(=O)N/N=C/c3cc(C)cc(C)c3)cc2)c1
InChIInChI=1S/C29H33N5O2.C2H6/c1-20-12-21(2)15-24(14-20)18-31-33-28(35)6-5-11-30-27-9-7-26(8-10-27)29(36)34-32-19-25-16-22(3)13-23(4)17-25;1-2/h7-10,12-19,30H,5-6,11H2,1-4H3,(H,33,35)(H,34,36);1-2H3/b31-18+,32-19+;
InChIKeyLFMZJQNWDCHAAP-QYUBTDHISA-N
MW513.69 g/mol
LogP6.05
Rot. Bonds10

About N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane

N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane (PubChem CID 143915628) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane
PubChem CID143915628
Molecular FormulaC31H39N5O2
Molecular Weight513.69 g/mol
Exact Mass513.31
IUPAC NameN-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane
SMILESCC.Cc1cc(C)cc(/C=N/NC(=O)CCCNc2ccc(C(=O)N/N=C/c3cc(C)cc(C)c3)cc2)c1
InChIInChI=1S/C29H33N5O2.C2H6/c1-20-12-21(2)15-24(14-20)18-31-33-28(35)6-5-11-30-27-9-7-26(8-10-27)29(36)34-32-19-25-16-22(3)13-23(4)17-25;1-2/h7-10,12-19,30H,5-6,11H2,1-4H3,(H,33,35)(H,34,36);1-2H3/b31-18+,32-19+;
InChIKeyLFMZJQNWDCHAAP-QYUBTDHISA-N
XLogP6.05
TPSA94.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[[4-oxo-4-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]butyl]amino]-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 89119485
N-[(3-methoxyphenyl)methylideneamino]-4-[[4-[2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
CID 68900901
N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
CID 89119419
N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
CID 68905297
N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
CID 44621289
N-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
CID 44621355
N-(benzylideneamino)-4-(4-methylanilino)butanamide
CID 3551130
N-[(E)-(1-methylindol-5-yl)methylideneamino]-4-[[4-[(2E)-2-[(1-methylindol-5-yl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;N-[(E)-(1-methylindol-6-yl)methylideneamino]-4-[[4-[(2E)-2-[(1-methylindol-6-yl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
CID 143915592
N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[[3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]amino]benzamide
CID 143915664
4-(4-methoxyanilino)-N-[(4-methoxyphenyl)methylideneamino]butanamide
CID 3489457
4-anilino-N-[(E)-(3-bromophenyl)methylideneamino]butanamide
CID 5331391
4-(3-methylanilino)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide
CID 6898309

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane?
The IUPAC name of N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane (CID 143915628) is N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane.
What is the SMILES notation for N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane?
The canonical SMILES for N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane is CC.Cc1cc(C)cc(/C=N/NC(=O)CCCNc2ccc(C(=O)N/N=C/c3cc(C)cc(C)c3)cc2)c1.
What is the InChIKey of N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane?
The InChIKey is LFMZJQNWDCHAAP-QYUBTDHISA-N. The full InChI is InChI=1S/C29H33N5O2.C2H6/c1-20-12-21(2)15-24(14-20)18-31-33-28(35)6-5-11-30-27-9-7-26(8-10-27)29(36)34-32-19-25-16-22(3)13-23(4)17-25;1-2/h7-10,12-19,30H,5-6,11H2,1-4H3,(H,33,35)(H,34,36);1-2H3/b31-18+,32-19+;.
What are the key properties of N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane?
N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane has a molecular weight of 513.69 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane is sourced from PubChem (CID 143915628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).