3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide

C25H28N6O3 — CID 142270647

IUPAC3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide
SMILESCOc1cccc(C(CCN)C(=O)Nc2ccc(N)c(/C(N)=N/c3cccc(C(N)=O)c3)c2)c1
InChIInChI=1S/C25H28N6O3/c1-34-19-7-3-4-15(13-19)20(10-11-26)25(33)31-18-8-9-22(27)21(14-18)23(28)30-17-6-2-5-16(12-17)24(29)32/h2-9,12-14,20H,10-11,26-27H2,1H3,(H2,28,30)(H2,29,32)(H,31,33)
InChIKeyNSTNBHXQZYERDD-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.48
Rot. Bonds9

About 3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide

3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide (PubChem CID 142270647) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide.

Molecular Properties

Compound Name3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide
PubChem CID142270647
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide
SMILESCOc1cccc(C(CCN)C(=O)Nc2ccc(N)c(/C(N)=N/c3cccc(C(N)=O)c3)c2)c1
InChIInChI=1S/C25H28N6O3/c1-34-19-7-3-4-15(13-19)20(10-11-26)25(33)31-18-8-9-22(27)21(14-18)23(28)30-17-6-2-5-16(12-17)24(29)32/h2-9,12-14,20H,10-11,26-27H2,1H3,(H2,28,30)(H2,29,32)(H,31,33)
InChIKeyNSTNBHXQZYERDD-UHFFFAOYSA-N
XLogP2.48
TPSA171.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(3-methoxyphenyl)-N-(3-methyl-2H-indazol-5-yl)butanamide
CID 23570880
4-amino-N-[4-amino-3-[(4-methoxyphenyl)methyl]phenyl]-2-phenylbutanamide
CID 142270741
4-amino-N-cyclopropyl-2-(3-methoxyphenyl)butanamide
CID 112515974
2-amino-5-(3-methoxyanilino)benzamide
CID 61307103
3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]benzamide
CID 107811332
4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide
CID 142270772
2-(2-aminoethyl)-N-(3-methoxyphenyl)-3-methylbutanamide
CID 112516205
3-[[(2R)-2-phenylpentanoyl]amino]benzamide
CID 41260026
2-amino-N-(3-carbamoylphenyl)-4-methoxybenzamide
CID 115412996
N-(4-amino-3-bromophenyl)-3-methoxybenzamide
CID 82861399
2-fluoro-5-[(3-methoxybenzoyl)amino]benzamide
CID 39215128
4-amino-N-[4-amino-3-(C,N-dimethylcarbonimidoyl)phenyl]-2-(3,4-dichloro-2-methoxyphenyl)butanamide
CID 88964506

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide?
The IUPAC name of 3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide (CID 142270647) is 3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide.
What is the SMILES notation for 3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide?
The canonical SMILES for 3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide is COc1cccc(C(CCN)C(=O)Nc2ccc(N)c(/C(N)=N/c3cccc(C(N)=O)c3)c2)c1.
What is the InChIKey of 3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide?
The InChIKey is NSTNBHXQZYERDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-34-19-7-3-4-15(13-19)20(10-11-26)25(33)31-18-8-9-22(27)21(14-18)23(28)30-17-6-2-5-16(12-17)24(29)32/h2-9,12-14,20H,10-11,26-27H2,1H3,(H2,28,30)(H2,29,32)(H,31,33).
What are the key properties of 3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide?
3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide has a molecular weight of 460.54 g/mol, XLogP of 2.48, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide is sourced from PubChem (CID 142270647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).