(2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide

C22H26Cl2N2O3 — CID 100589803

IUPAC(2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1
InChIInChI=1S/C22H26Cl2N2O3/c1-3-12-25-22(28)20(4-2)26(14-16-10-11-18(23)19(24)13-16)21(27)15-29-17-8-6-5-7-9-17/h5-11,13,20H,3-4,12,14-15H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyKDDNUNIPVAABIG-FQEVSTJZSA-N
MW437.37 g/mol
LogP4.71
Rot. Bonds10

About (2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide

(2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide (PubChem CID 100589803) has the molecular formula C22H26Cl2N2O3 and a molecular weight of 437.37 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
PubChem CID100589803
Molecular FormulaC22H26Cl2N2O3
Molecular Weight437.37 g/mol
Exact Mass436.13
IUPAC Name(2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1
InChIInChI=1S/C22H26Cl2N2O3/c1-3-12-25-22(28)20(4-2)26(14-16-10-11-18(23)19(24)13-16)21(27)15-29-17-8-6-5-7-9-17/h5-11,13,20H,3-4,12,14-15H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyKDDNUNIPVAABIG-FQEVSTJZSA-N
XLogP4.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595996
2-[[2-(2-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132943422
2-[(3,4-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133256127
2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255866
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-propylbutanamide
CID 100590225
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-propylbutanamide
CID 132676886
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
CID 100536498
2-[(3,4-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-ethylbutanamide
CID 132675066
(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596027
(2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide
CID 100594887
(2R)-2-[(3,4-dichlorophenyl)methyl-propanoylamino]-N-propylbutanamide
CID 100596073
2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-propylbutanamide
CID 132670478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide (CID 100589803) is (2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1.
What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide?
The InChIKey is KDDNUNIPVAABIG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3/c1-3-12-25-22(28)20(4-2)26(14-16-10-11-18(23)19(24)13-16)21(27)15-29-17-8-6-5-7-9-17/h5-11,13,20H,3-4,12,14-15H2,1-2H3,(H,25,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide?
(2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide has a molecular weight of 437.37 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100589803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).