2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C27H27Cl3N2O3 — CID 133255866

IUPAC2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C27H27Cl3N2O3/c1-2-14-31-27(34)25(16-19-6-4-3-5-7-19)32(17-20-8-13-23(29)24(30)15-20)26(33)18-35-22-11-9-21(28)10-12-22/h3-13,15,25H,2,14,16-18H2,1H3,(H,31,34)
InChIKeyXBJXZRAGTOMBEO-UHFFFAOYSA-N
MW533.88 g/mol
LogP6.19
Rot. Bonds11

About 2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 133255866) has the molecular formula C27H27Cl3N2O3 and a molecular weight of 533.88 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID133255866
Molecular FormulaC27H27Cl3N2O3
Molecular Weight533.88 g/mol
Exact Mass532.11
IUPAC Name2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C27H27Cl3N2O3/c1-2-14-31-27(34)25(16-19-6-4-3-5-7-19)32(17-20-8-13-23(29)24(30)15-20)26(33)18-35-22-11-9-21(28)10-12-22/h3-13,15,25H,2,14,16-18H2,1H3,(H,31,34)
InChIKeyXBJXZRAGTOMBEO-UHFFFAOYSA-N
XLogP6.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.88
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133256127
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619208
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100697178
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133256112
2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207081
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100695441
(2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
CID 100589803
2-[(3-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618369
N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207253
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100503280
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133207248
N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133258700

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 133255866) is 2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is XBJXZRAGTOMBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl3N2O3/c1-2-14-31-27(34)25(16-19-6-4-3-5-7-19)32(17-20-8-13-23(29)24(30)15-20)26(33)18-35-22-11-9-21(28)10-12-22/h3-13,15,25H,2,14,16-18H2,1H3,(H,31,34).
What are the key properties of 2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 533.88 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 133255866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).