(2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

C25H25ClN2O3 — CID 100665081

IUPAC(2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C25H25ClN2O3/c1-27-25(30)23(15-19-9-4-2-5-10-19)28(17-20-11-6-3-7-12-20)24(29)18-31-22-14-8-13-21(26)16-22/h2-14,16,23H,15,17-18H2,1H3,(H,27,30)/t23-/m0/s1
InChIKeyHDGCZHDJAYWADV-QHCPKHFHSA-N
MW436.94 g/mol
LogP4.10
Rot. Bonds9

About (2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100665081) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100665081
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name(2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C25H25ClN2O3/c1-27-25(30)23(15-19-9-4-2-5-10-19)28(17-20-11-6-3-7-12-20)24(29)18-31-22-14-8-13-21(26)16-22/h2-14,16,23H,15,17-18H2,1H3,(H,27,30)/t23-/m0/s1
InChIKeyHDGCZHDJAYWADV-QHCPKHFHSA-N
XLogP4.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132621595
2-[[2-(3-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132612947
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100700446
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-methyl-3-phenylpropanamide
CID 100655342
2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132611401
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132618891
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100706569
(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100641369
(2S)-N-methyl-2-[[2-(3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100690991
2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132625980
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258302
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232392

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 100665081) is (2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is HDGCZHDJAYWADV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c1-27-25(30)23(15-19-9-4-2-5-10-19)28(17-20-11-6-3-7-12-20)24(29)18-31-22-14-8-13-21(26)16-22/h2-14,16,23H,15,17-18H2,1H3,(H,27,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 436.94 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100665081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).