(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide

C22H26Cl2N2O2 — CID 100576993

IUPAC(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C22H26Cl2N2O2/c1-3-13-25-22(28)20(4-2)26(15-16-9-11-18(23)12-10-16)21(27)14-17-7-5-6-8-19(17)24/h5-12,20H,3-4,13-15H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyQGNOBRKZRLZRRN-FQEVSTJZSA-N
MW421.37 g/mol
LogP4.87
Rot. Bonds9

About (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100576993) has the molecular formula C22H26Cl2N2O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100576993
Molecular FormulaC22H26Cl2N2O2
Molecular Weight421.37 g/mol
Exact Mass420.14
IUPAC Name(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C22H26Cl2N2O2/c1-3-13-25-22(28)20(4-2)26(15-16-9-11-18(23)12-10-16)21(27)14-17-7-5-6-8-19(17)24/h5-12,20H,3-4,13-15H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyQGNOBRKZRLZRRN-FQEVSTJZSA-N
XLogP4.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-propylbutanamide
CID 100571001
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132666533
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100708164
(2R)-2-[benzyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-propylbutanamide
CID 100543083
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100603825
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549818
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide
CID 100576018
(2S)-2-[(2-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylbutanamide
CID 100570768
N-butyl-2-[[2-(2-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132708870
2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132670402
2-[[2-(4-chlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132661423
(2S)-2-[butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100576957

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide (CID 100576993) is (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1Cl.
What is the InChIKey of (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is QGNOBRKZRLZRRN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2/c1-3-13-25-22(28)20(4-2)26(15-16-9-11-18(23)12-10-16)21(27)14-17-7-5-6-8-19(17)24/h5-12,20H,3-4,13-15H2,1-2H3,(H,25,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 421.37 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100576993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).