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

C32H31ClN2O4 — CID 133236311

IUPACN-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CN(C(=O)COc2ccccc2Cl)C(Cc2ccccc2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C32H31ClN2O4/c1-38-27-18-16-26(17-19-27)22-35(31(36)23-39-30-15-9-8-14-28(30)33)29(20-24-10-4-2-5-11-24)32(37)34-21-25-12-6-3-7-13-25/h2-19,29H,20-23H2,1H3,(H,34,37)
InChIKeyQISWXJNZBZQKJH-UHFFFAOYSA-N
MW543.06 g/mol
LogP5.68
Rot. Bonds12

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

N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133236311) has the molecular formula C32H31ClN2O4 and a molecular weight of 543.06 g/mol. Its IUPAC name is N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133236311
Molecular FormulaC32H31ClN2O4
Molecular Weight543.06 g/mol
Exact Mass542.20
IUPAC NameN-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CN(C(=O)COc2ccccc2Cl)C(Cc2ccccc2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C32H31ClN2O4/c1-38-27-18-16-26(17-19-27)22-35(31(36)23-39-30-15-9-8-14-28(30)33)29(20-24-10-4-2-5-11-24)32(37)34-21-25-12-6-3-7-13-25/h2-19,29H,20-23H2,1H3,(H,34,37)
InChIKeyQISWXJNZBZQKJH-UHFFFAOYSA-N
XLogP5.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.06
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133214391
2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133214912
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213881
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 133213879
N-[(2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133236728
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
CID 133236378
N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133204750
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100689050
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
CID 133238530
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214141
2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132621594
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethyl-2-phenylacetamide
CID 133238520

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133236311) is N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(CN(C(=O)COc2ccccc2Cl)C(Cc2ccccc2)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is QISWXJNZBZQKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN2O4/c1-38-27-18-16-26(17-19-27)22-35(31(36)23-39-30-15-9-8-14-28(30)33)29(20-24-10-4-2-5-11-24)32(37)34-21-25-12-6-3-7-13-25/h2-19,29H,20-23H2,1H3,(H,34,37).
What are the key properties of N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 543.06 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133236311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).