3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide

C27H33N5O3 — CID 138527680

IUPAC3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide
SMILESCOc1ccc(COc2cccc(N)c2NC/C(C)=C(\C)CNc2ccc(C(N)=O)cc2N)cc1
InChIInChI=1S/C27H33N5O3/c1-17(14-31-24-12-9-20(27(30)33)13-23(24)29)18(2)15-32-26-22(28)5-4-6-25(26)35-16-19-7-10-21(34-3)11-8-19/h4-13,31-32H,14-16,28-29H2,1-3H3,(H2,30,33)/b18-17+
InChIKeyUWFHISIXXIVSQS-ISLYRVAYSA-N
MW475.59 g/mol
LogP4.40
Rot. Bonds11

About 3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide

3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide (PubChem CID 138527680) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide.

Molecular Properties

Compound Name3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide
PubChem CID138527680
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide
SMILESCOc1ccc(COc2cccc(N)c2NC/C(C)=C(\C)CNc2ccc(C(N)=O)cc2N)cc1
InChIInChI=1S/C27H33N5O3/c1-17(14-31-24-12-9-20(27(30)33)13-23(24)29)18(2)15-32-26-22(28)5-4-6-25(26)35-16-19-7-10-21(34-3)11-8-19/h4-13,31-32H,14-16,28-29H2,1-3H3,(H2,30,33)/b18-17+
InChIKeyUWFHISIXXIVSQS-ISLYRVAYSA-N
XLogP4.40
TPSA137.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-[(4-methoxyphenyl)methoxy]benzamide
CID 63356500
4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide
CID 162140434
4-[(2-amino-4-methoxyphenoxy)methyl]benzamide
CID 24689715
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
3-amino-4-[[4-(2-amino-3-bromoanilino)-2,3-dimethylbut-2-enyl]amino]benzamide
CID 138523815
4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid
CID 155146491
4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate
CID 175487153
3-amino-4-[(2-methoxyphenyl)methylamino]benzamide
CID 43448336
3-amino-4-[(2-amino-2-oxoethyl)amino]benzamide
CID 43448331
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone
CID 70645632
4-methoxy-3-phenylmethoxybenzamide
CID 22467475

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide?
The IUPAC name of 3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide (CID 138527680) is 3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide.
What is the SMILES notation for 3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide?
The canonical SMILES for 3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide is COc1ccc(COc2cccc(N)c2NC/C(C)=C(\C)CNc2ccc(C(N)=O)cc2N)cc1.
What is the InChIKey of 3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide?
The InChIKey is UWFHISIXXIVSQS-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-17(14-31-24-12-9-20(27(30)33)13-23(24)29)18(2)15-32-26-22(28)5-4-6-25(26)35-16-19-7-10-21(34-3)11-8-19/h4-13,31-32H,14-16,28-29H2,1-3H3,(H2,30,33)/b18-17+.
What are the key properties of 3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide?
3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide has a molecular weight of 475.59 g/mol, XLogP of 4.40, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide is sourced from PubChem (CID 138527680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).