2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

C27H29ClN2O3 — CID 132614761

IUPAC2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C
InChIInChI=1S/C27H29ClN2O3/c1-19-9-10-20(2)25(15-19)33-18-26(31)30(17-22-11-13-23(28)14-12-22)24(27(32)29-3)16-21-7-5-4-6-8-21/h4-15,24H,16-18H2,1-3H3,(H,29,32)
InChIKeyHVIKXEGBTCLTHB-UHFFFAOYSA-N
MW464.99 g/mol
LogP4.72
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132614761) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132614761
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C
InChIInChI=1S/C27H29ClN2O3/c1-19-9-10-20(2)25(15-19)33-18-26(31)30(17-22-11-13-23(28)14-12-22)24(27(32)29-3)16-21-7-5-4-6-8-21/h4-15,24H,16-18H2,1-3H3,(H,29,32)
InChIKeyHVIKXEGBTCLTHB-UHFFFAOYSA-N
XLogP4.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100639386
(2S)-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100682815
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132612145
2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132614069
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100689050
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132613864
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100689334
2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132619232
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195360
2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132611401
N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147664
2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132627022

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132614761) is 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is HVIKXEGBTCLTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c1-19-9-10-20(2)25(15-19)33-18-26(31)30(17-22-11-13-23(28)14-12-22)24(27(32)29-3)16-21-7-5-4-6-8-21/h4-15,24H,16-18H2,1-3H3,(H,29,32).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 464.99 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132614761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).