N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide

C31H28Cl2N2O3 — CID 133214391

IUPACN-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESO=C(NCc1ccccc1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C31H28Cl2N2O3/c32-26-17-15-25(16-18-26)21-35(30(36)22-38-29-14-8-7-13-27(29)33)28(19-23-9-3-1-4-10-23)31(37)34-20-24-11-5-2-6-12-24/h1-18,28H,19-22H2,(H,34,37)
InChIKeyOADIYPJLPDEIJW-UHFFFAOYSA-N
MW547.48 g/mol
LogP6.33
Rot. Bonds11

About N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide

N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133214391) has the molecular formula C31H28Cl2N2O3 and a molecular weight of 547.48 g/mol. Its IUPAC name is N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133214391
Molecular FormulaC31H28Cl2N2O3
Molecular Weight547.48 g/mol
Exact Mass546.15
IUPAC NameN-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESO=C(NCc1ccccc1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C31H28Cl2N2O3/c32-26-17-15-25(16-18-26)21-35(30(36)22-38-29-14-8-7-13-27(29)33)28(19-23-9-3-1-4-10-23)31(37)34-20-24-11-5-2-6-12-24/h1-18,28H,19-22H2,(H,34,37)
InChIKeyOADIYPJLPDEIJW-UHFFFAOYSA-N
XLogP6.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214912
N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133236311
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213881
2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide
CID 133214311
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 133213879
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide
CID 133213876
2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132622064
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100689050
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214684
2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenyl-N-propylpropanamide
CID 132621350
2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132621594
2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-prop-2-enylpropanamide
CID 133214850

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133214391) is N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide is O=C(NCc1ccccc1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl.
What is the InChIKey of N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is OADIYPJLPDEIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N2O3/c32-26-17-15-25(16-18-26)21-35(30(36)22-38-29-14-8-7-13-27(29)33)28(19-23-9-3-1-4-10-23)31(37)34-20-24-11-5-2-6-12-24/h1-18,28H,19-22H2,(H,34,37).
What are the key properties of N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 547.48 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133214391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).