N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide

C29H33ClN2O4 — CID 133147746

IUPACN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(OCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C29H33ClN2O4/c1-29(2,3)31-28(34)26(18-21-10-6-5-7-11-21)32(19-22-12-8-9-13-25(22)30)27(33)20-36-24-16-14-23(35-4)15-17-24/h5-17,26H,18-20H2,1-4H3,(H,31,34)
InChIKeyCBAOPQILLFOOFJ-UHFFFAOYSA-N
MW509.05 g/mol
LogP5.28
Rot. Bonds10

About N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133147746) has the molecular formula C29H33ClN2O4 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID133147746
Molecular FormulaC29H33ClN2O4
Molecular Weight509.05 g/mol
Exact Mass508.21
IUPAC NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(OCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C29H33ClN2O4/c1-29(2,3)31-28(34)26(18-21-10-6-5-7-11-21)32(19-22-12-8-9-13-25(22)30)27(33)20-36-24-16-14-23(35-4)15-17-24/h5-17,26H,18-20H2,1-4H3,(H,31,34)
InChIKeyCBAOPQILLFOOFJ-UHFFFAOYSA-N
XLogP5.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133147973
N-tert-butyl-2-[(2-chlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 132708573
2-[benzyl-(2-phenoxyacetyl)amino]-N-tert-butyl-3-phenylpropanamide
CID 133146415
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133194181
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147866
N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133146997
N-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147414
N-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133262811
N-tert-butyl-2-[[2-(2-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198209
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132623433
2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132631439
2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621364

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide (CID 133147746) is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide is COc1ccc(OCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is CBAOPQILLFOOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O4/c1-29(2,3)31-28(34)26(18-21-10-6-5-7-11-21)32(19-22-12-8-9-13-25(22)30)27(33)20-36-24-16-14-23(35-4)15-17-24/h5-17,26H,18-20H2,1-4H3,(H,31,34).
What are the key properties of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 509.05 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133147746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).