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

C30H33ClN2O5 — CID 133236378

IUPAC2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
SMILESCOc1ccc(CN(C(=O)COc2ccccc2Cl)C(Cc2ccccc2)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C30H33ClN2O5/c1-36-24-15-13-23(14-16-24)20-33(29(34)21-38-28-12-6-5-11-26(28)31)27(18-22-8-3-2-4-9-22)30(35)32-19-25-10-7-17-37-25/h2-6,8-9,11-16,25,27H,7,10,17-21H2,1H3,(H,32,35)
InChIKeyDCGRDOPYBHJKTL-UHFFFAOYSA-N
MW537.06 g/mol
LogP4.66
Rot. Bonds12

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

2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide (PubChem CID 133236378) has the molecular formula C30H33ClN2O5 and a molecular weight of 537.06 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
PubChem CID133236378
Molecular FormulaC30H33ClN2O5
Molecular Weight537.06 g/mol
Exact Mass536.21
IUPAC Name2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
SMILESCOc1ccc(CN(C(=O)COc2ccccc2Cl)C(Cc2ccccc2)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C30H33ClN2O5/c1-36-24-15-13-23(14-16-24)20-33(29(34)21-38-28-12-6-5-11-26(28)31)27(18-22-8-3-2-4-9-22)30(35)32-19-25-10-7-17-37-25/h2-6,8-9,11-16,25,27H,7,10,17-21H2,1H3,(H,32,35)
InChIKeyDCGRDOPYBHJKTL-UHFFFAOYSA-N
XLogP4.66
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.06
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-(2-phenoxyacetyl)amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
CID 133214204
N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133236311
2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
CID 133214308
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100546776
(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100546785
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 133213879
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176805
2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]-N-(oxolan-2-ylmethyl)propanamide
CID 133213635
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100649561
N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133214391
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513841
N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide
CID 133215130

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide (CID 133236378) is 2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide is COc1ccc(CN(C(=O)COc2ccccc2Cl)C(Cc2ccccc2)C(=O)NCC2CCCO2)cc1.
What is the InChIKey of 2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?
The InChIKey is DCGRDOPYBHJKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O5/c1-36-24-15-13-23(14-16-24)20-33(29(34)21-38-28-12-6-5-11-26(28)31)27(18-22-8-3-2-4-9-22)30(35)32-19-25-10-7-17-37-25/h2-6,8-9,11-16,25,27H,7,10,17-21H2,1H3,(H,32,35).
What are the key properties of 2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide?
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide has a molecular weight of 537.06 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide is sourced from PubChem (CID 133236378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).