2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide

C29H33ClN2O3 — CID 132618367

IUPAC2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C29H33ClN2O3/c1-4-15-31-29(34)27(18-23-9-6-5-7-10-23)32(19-24-11-8-12-25(30)17-24)28(33)20-35-26-14-13-21(2)22(3)16-26/h5-14,16-17,27H,4,15,18-20H2,1-3H3,(H,31,34)
InChIKeyWBDLBDGZACUWOS-UHFFFAOYSA-N
MW493.05 g/mol
LogP5.50
Rot. Bonds11

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

2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132618367) has the molecular formula C29H33ClN2O3 and a molecular weight of 493.05 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132618367
Molecular FormulaC29H33ClN2O3
Molecular Weight493.05 g/mol
Exact Mass492.22
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C29H33ClN2O3/c1-4-15-31-29(34)27(18-23-9-6-5-7-10-23)32(19-24-11-8-12-25(30)17-24)28(33)20-35-26-14-13-21(2)22(3)16-26/h5-14,16-17,27H,4,15,18-20H2,1-3H3,(H,31,34)
InChIKeyWBDLBDGZACUWOS-UHFFFAOYSA-N
XLogP5.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132630548
2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633915
2-[(3-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132616594
2-[(3-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618369
2-[(2-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618357
(2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100626910
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622764
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100706569
2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132625980
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201132
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619208
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200793

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132618367) is 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is WBDLBDGZACUWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3/c1-4-15-31-29(34)27(18-23-9-6-5-7-10-23)32(19-24-11-8-12-25(30)17-24)28(33)20-35-26-14-13-21(2)22(3)16-26/h5-14,16-17,27H,4,15,18-20H2,1-3H3,(H,31,34).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 493.05 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132618367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).