2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide

C26H28ClN3O2 — CID 43820968

IUPAC2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C26H28ClN3O2/c1-19(26(32)28-23-13-15-24(16-14-23)29(2)3)30(18-21-9-11-22(27)12-10-21)25(31)17-20-7-5-4-6-8-20/h4-16,19H,17-18H2,1-3H3,(H,28,32)
InChIKeyWNQYIBGLCXDENK-UHFFFAOYSA-N
MW449.98 g/mol
LogP5.00
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide

2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide (PubChem CID 43820968) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide
PubChem CID43820968
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C26H28ClN3O2/c1-19(26(32)28-23-13-15-24(16-14-23)29(2)3)30(18-21-9-11-22(27)12-10-21)25(31)17-20-7-5-4-6-8-20/h4-16,19H,17-18H2,1-3H3,(H,28,32)
InChIKeyWNQYIBGLCXDENK-UHFFFAOYSA-N
XLogP5.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)propanamide
CID 43820821
(2R)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-methylpropanamide
CID 100565411
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-propylpropanamide
CID 132656046
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-propylpropanamide
CID 132656017
N-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-2-(4-propan-2-ylphenyl)acetamide
CID 43821033
2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]propanamide
CID 43819630
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100520058
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]propanamide
CID 100558894
N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide
CID 43821002
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100680950
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(3-propan-2-yloxypropyl)propanamide
CID 133149478
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-phenylethyl)propanamide
CID 133213149

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide (CID 43820968) is 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide is CC(C(=O)Nc1ccc(N(C)C)cc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide?
The InChIKey is WNQYIBGLCXDENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-19(26(32)28-23-13-15-24(16-14-23)29(2)3)30(18-21-9-11-22(27)12-10-21)25(31)17-20-7-5-4-6-8-20/h4-16,19H,17-18H2,1-3H3,(H,28,32).
What are the key properties of 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide?
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide has a molecular weight of 449.98 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[4-(dimethylamino)phenyl]propanamide is sourced from PubChem (CID 43820968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).