2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide

C21H24Cl2N2O2 — CID 132663006

IUPAC2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1
InChIInChI=1S/C21H24Cl2N2O2/c1-3-19(21(27)24-2)25(14-16-9-11-17(22)18(23)13-16)20(26)12-10-15-7-5-4-6-8-15/h4-9,11,13,19H,3,10,12,14H2,1-2H3,(H,24,27)
InChIKeyCMJXKOVWXHXXTQ-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.48
Rot. Bonds8

About 2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide

2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide (PubChem CID 132663006) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide
PubChem CID132663006
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC Name2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1
InChIInChI=1S/C21H24Cl2N2O2/c1-3-19(21(27)24-2)25(14-16-9-11-17(22)18(23)13-16)20(26)12-10-15-7-5-4-6-8-15/h4-9,11,13,19H,3,10,12,14H2,1-2H3,(H,24,27)
InChIKeyCMJXKOVWXHXXTQ-UHFFFAOYSA-N
XLogP4.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-propylbutanamide
CID 132670478
N-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 132716707
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 132716739
2-[(2-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide
CID 132656034
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132671830
2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132621952
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]butanamide
CID 132724253
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 100731042
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100694403
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132692482
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide
CID 132667963
(2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide
CID 100595884

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide (CID 132663006) is 2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccccc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide?
The InChIKey is CMJXKOVWXHXXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2/c1-3-19(21(27)24-2)25(14-16-9-11-17(22)18(23)13-16)20(26)12-10-15-7-5-4-6-8-15/h4-9,11,13,19H,3,10,12,14H2,1-2H3,(H,24,27).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide?
2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide has a molecular weight of 407.34 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylbutanamide is sourced from PubChem (CID 132663006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).