3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide

C22H29N3O4 — CID 113131726

IUPAC3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCN(C(C)=O)c2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C22H29N3O4/c1-16(26)25(19-9-7-18(8-10-19)24(2)3)13-12-22(27)23-15-17-6-11-20(28-4)21(14-17)29-5/h6-11,14H,12-13,15H2,1-5H3,(H,23,27)
InChIKeyLGSJXVDZRSDLSO-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.83
Rot. Bonds9

About 3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide

3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 113131726) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID113131726
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCN(C(C)=O)c2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C22H29N3O4/c1-16(26)25(19-9-7-18(8-10-19)24(2)3)13-12-22(27)23-15-17-6-11-20(28-4)21(14-17)29-5/h6-11,14H,12-13,15H2,1-5H3,(H,23,27)
InChIKeyLGSJXVDZRSDLSO-UHFFFAOYSA-N
XLogP2.83
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(N,4-diacetylanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 113130831
3-(N-acetyl-3,4-dimethoxyanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 113130206
2-[N-acetyl-4-(dimethylamino)anilino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113176699
3-(N-acetyl-3,5-dimethylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 113124689
3-(N-acetyl-4-methoxyanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 113129069
2-[acetyl-[2-(dimethylamino)ethyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 113160440
3-(N-acetyl-3,4-dimethoxyanilino)-N-prop-2-enylpropanamide
CID 113130181
3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-[(4-methylphenyl)methyl]propanamide
CID 113122053
3-(N-acetyl-3,4-dimethoxyanilino)-N-[(2-chlorophenyl)methyl]propanamide
CID 113130211
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
CID 2548359
3-(N-acetyl-3,4-dimethoxyanilino)-N-propan-2-ylpropanamide
CID 113130179
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 113064357

Frequently Asked Questions

What is the IUPAC name of 3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 113131726) is 3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CCN(C(C)=O)c2ccc(N(C)C)cc2)cc1OC.
What is the InChIKey of 3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is LGSJXVDZRSDLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-16(26)25(19-9-7-18(8-10-19)24(2)3)13-12-22(27)23-15-17-6-11-20(28-4)21(14-17)29-5/h6-11,14H,12-13,15H2,1-5H3,(H,23,27).
What are the key properties of 3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 399.49 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-acetyl-4-(dimethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 113131726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).