4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide

C27H30N2O4 — CID 60536977

IUPAC4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)Nc1ccc(N(C)Cc2ccccc2)cc1
InChIInChI=1S/C27H30N2O4/c1-20(30)22-11-16-25(26(18-22)32-3)33-17-7-10-27(31)28-23-12-14-24(15-13-23)29(2)19-21-8-5-4-6-9-21/h4-6,8-9,11-16,18H,7,10,17,19H2,1-3H3,(H,28,31)
InChIKeyVGGYGFSQFFIVAI-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.33
Rot. Bonds11

About 4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide

4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide (PubChem CID 60536977) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide.

Molecular Properties

Compound Name4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide
PubChem CID60536977
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)Nc1ccc(N(C)Cc2ccccc2)cc1
InChIInChI=1S/C27H30N2O4/c1-20(30)22-11-16-25(26(18-22)32-3)33-17-7-10-27(31)28-23-12-14-24(15-13-23)29(2)19-21-8-5-4-6-9-21/h4-6,8-9,11-16,18H,7,10,17,19H2,1-3H3,(H,28,31)
InChIKeyVGGYGFSQFFIVAI-UHFFFAOYSA-N
XLogP5.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[benzyl(methyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 112982300
4-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-N-propylbenzamide
CID 55894328
N-(3-acetylphenyl)-4-(2-methoxyphenoxy)butanamide
CID 19181020
4-(4-acetyl-2-methoxyphenoxy)-N-(3-bromo-4-methylphenyl)butanamide
CID 55738606
4-(4-acetyl-2-methoxyphenoxy)-N-(2-aminophenyl)butanamide
CID 119422412
4-(4-acetyl-2-methoxyphenoxy)-N-(4-amino-3,5-dichlorophenyl)butanamide
CID 55789835
N-(4-acetylphenyl)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
CID 24589003
4-(4-acetyl-2-methoxyphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 55741827
2-[benzyl(methyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 8901253
ethyl 4-[4-(2-methoxyphenoxy)butanoylamino]benzoate
CID 19180961
methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate
CID 56543338
3-[benzyl(ethyl)amino]-N-(3,4-dimethoxyphenyl)propanamide
CID 109023106

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide?
The IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide (CID 60536977) is 4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide.
What is the SMILES notation for 4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide?
The canonical SMILES for 4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide is COc1cc(C(C)=O)ccc1OCCCC(=O)Nc1ccc(N(C)Cc2ccccc2)cc1.
What is the InChIKey of 4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide?
The InChIKey is VGGYGFSQFFIVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-20(30)22-11-16-25(26(18-22)32-3)33-17-7-10-27(31)28-23-12-14-24(15-13-23)29(2)19-21-8-5-4-6-9-21/h4-6,8-9,11-16,18H,7,10,17,19H2,1-3H3,(H,28,31).
What are the key properties of 4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide?
4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide has a molecular weight of 446.55 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-methoxyphenoxy)-N-[4-[benzyl(methyl)amino]phenyl]butanamide is sourced from PubChem (CID 60536977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).