N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide

C25H26N4O4 — CID 66893261

IUPACN-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(C=CC(N)=O)ccc3N)cc2)cc1OC
InChIInChI=1S/C25H26N4O4/c1-32-22-11-9-19(14-23(22)33-2)28-15-17-3-7-18(8-4-17)25(31)29-21-13-16(5-10-20(21)26)6-12-24(27)30/h3-14,28H,15,26H2,1-2H3,(H2,27,30)(H,29,31)
InChIKeySHTLJGXSHJTBDJ-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.65
Rot. Bonds9

About N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide

N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide (PubChem CID 66893261) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide
PubChem CID66893261
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(C=CC(N)=O)ccc3N)cc2)cc1OC
InChIInChI=1S/C25H26N4O4/c1-32-22-11-9-19(14-23(22)33-2)28-15-17-3-7-18(8-4-17)25(31)29-21-13-16(5-10-20(21)26)6-12-24(27)30/h3-14,28H,15,26H2,1-2H3,(H2,27,30)(H,29,31)
InChIKeySHTLJGXSHJTBDJ-UHFFFAOYSA-N
XLogP3.65
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dimethoxyanilino)methyl]benzohydrazide
CID 70810026
4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide
CID 10110195
N-(4,5-difluoro-2-methylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
CID 142928445
4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 59736811
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-fluoro-4-methoxyanilino)methyl]benzamide
CID 11453661
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895
4-[(3,4-dimethoxyanilino)methyl]-N-[5-[(dimethylamino)methyl]-2-nitrophenyl]benzamide
CID 70810004
1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone
CID 115576828
N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide
CID 160849630
(Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66894963
N-(3,4-dimethoxyphenyl)-4-[(E)-methoxyiminomethyl]benzamide
CID 134059556
4-[(3-fluoro-4-methoxyanilino)methyl]benzamide
CID 43380800

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The IUPAC name of N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide (CID 66893261) is N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide.
What is the SMILES notation for N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The canonical SMILES for N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide is COc1ccc(NCc2ccc(C(=O)Nc3cc(C=CC(N)=O)ccc3N)cc2)cc1OC.
What is the InChIKey of N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The InChIKey is SHTLJGXSHJTBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-32-22-11-9-19(14-23(22)33-2)28-15-17-3-7-18(8-4-17)25(31)29-21-13-16(5-10-20(21)26)6-12-24(27)30/h3-14,28H,15,26H2,1-2H3,(H2,27,30)(H,29,31).
What are the key properties of N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide?
N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide has a molecular weight of 446.51 g/mol, XLogP of 3.65, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(3-amino-3-oxoprop-1-enyl)phenyl]-4-[(3,4-dimethoxyanilino)methyl]benzamide is sourced from PubChem (CID 66893261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).