2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide

C21H26ClN3O3 — CID 86969454

IUPAC2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
SMILESCOc1ccc(NC(=O)C(c2ccccc2)N(C)CCCNC(C)=O)cc1Cl
InChIInChI=1S/C21H26ClN3O3/c1-15(26)23-12-7-13-25(2)20(16-8-5-4-6-9-16)21(27)24-17-10-11-19(28-3)18(22)14-17/h4-6,8-11,14,20H,7,12-13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyWVDXNJGRRHOYBK-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.49
Rot. Bonds9

About 2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide

2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide (PubChem CID 86969454) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
PubChem CID86969454
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
SMILESCOc1ccc(NC(=O)C(c2ccccc2)N(C)CCCNC(C)=O)cc1Cl
InChIInChI=1S/C21H26ClN3O3/c1-15(26)23-12-7-13-25(2)20(16-8-5-4-6-9-16)21(27)24-17-10-11-19(28-3)18(22)14-17/h4-6,8-11,14,20H,7,12-13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyWVDXNJGRRHOYBK-UHFFFAOYSA-N
XLogP3.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromophenoxy)ethyl-methylamino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 4969343
N-(3-chloro-4-methoxyphenyl)-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-phenylacetamide
CID 85008705
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261
6-N-(3-chloro-4-methoxyphenyl)-2-N-[3-(dimethylamino)propyl]pyridine-2,6-dicarboxamide
CID 109096594
2-anilino-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 4879709
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 9461401
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide
CID 75518549
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886294
1-(3-chloro-4-methoxyphenyl)-3-[2-[methyl(methylsulfonyl)amino]ethyl]urea
CID 118768412
benzyl-[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)azanium
CID 2471252
2-(4-acetamidoanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 51242163

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of 2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide (CID 86969454) is 2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide is COc1ccc(NC(=O)C(c2ccccc2)N(C)CCCNC(C)=O)cc1Cl.
What is the InChIKey of 2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide?
The InChIKey is WVDXNJGRRHOYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-15(26)23-12-7-13-25(2)20(16-8-5-4-6-9-16)21(27)24-17-10-11-19(28-3)18(22)14-17/h4-6,8-11,14,20H,7,12-13H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide?
2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide has a molecular weight of 403.91 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 86969454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).