4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide

C25H29N3O5 — CID 21329642

IUPAC4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide
SMILESCOC(C(C)=O)C(=O)Nc1ccccc1.COc1cc(-c2ccc(N)c(OC)c2)ccc1N
InChIInChI=1S/C14H16N2O2.C11H13NO3/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2;1-8(13)10(15-2)11(14)12-9-6-4-3-5-7-9/h3-8H,15-16H2,1-2H3;3-7,10H,1-2H3,(H,12,14)
InChIKeyGTNRIZZEBYPUGJ-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.76
Rot. Bonds7

About 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide

4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide (PubChem CID 21329642) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide
PubChem CID21329642
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide
SMILESCOC(C(C)=O)C(=O)Nc1ccccc1.COc1cc(-c2ccc(N)c(OC)c2)ccc1N
InChIInChI=1S/C14H16N2O2.C11H13NO3/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2;1-8(13)10(15-2)11(14)12-9-6-4-3-5-7-9/h3-8H,15-16H2,1-2H3;3-7,10H,1-2H3,(H,12,14)
InChIKeyGTNRIZZEBYPUGJ-UHFFFAOYSA-N
XLogP3.76
TPSA125.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;benzene
CID 157477717
3-anilino-2-methoxy-3-oxopropanoic acid
CID 57113581
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
4-amino-2-chloro-5-methoxy-N-phenylbenzamide
CID 66664690
2-amino-5-(4-amino-3-methoxyphenyl)phenol
CID 131862396
1-(4-amino-3-methoxyphenyl)-3-(4-chlorophenyl)urea
CID 61240826
3-(4-amino-3-methoxyphenyl)-1,1-dimethylurea
CID 79154526
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
(1-acetyloxy-2-anilino-2-oxoethyl) acetate
CID 177149111
2-amino-N-(3,4-dimethoxyphenyl)-2-phenylacetamide
CID 24703599
4-(4-amino-3-methoxyphenyl)-2-methoxybenzenediazonium
CID 58689931
4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol
CID 145348916

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide?
The IUPAC name of 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide (CID 21329642) is 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide.
What is the SMILES notation for 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide?
The canonical SMILES for 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide is COC(C(C)=O)C(=O)Nc1ccccc1.COc1cc(-c2ccc(N)c(OC)c2)ccc1N.
What is the InChIKey of 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide?
The InChIKey is GTNRIZZEBYPUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C11H13NO3/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2;1-8(13)10(15-2)11(14)12-9-6-4-3-5-7-9/h3-8H,15-16H2,1-2H3;3-7,10H,1-2H3,(H,12,14).
What are the key properties of 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide?
4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide has a molecular weight of 451.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;2-methoxy-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 21329642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).