N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide

C30H35ClN2O3 — CID 133147973

IUPACN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)cc(OCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C30H35ClN2O3/c1-21-15-22(2)17-25(16-21)36-20-28(34)33(19-24-13-9-10-14-26(24)31)27(29(35)32-30(3,4)5)18-23-11-7-6-8-12-23/h6-17,27H,18-20H2,1-5H3,(H,32,35)
InChIKeyOFHLYUASHLZOTP-UHFFFAOYSA-N
MW507.07 g/mol
LogP5.89
Rot. Bonds9

About N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133147973) has the molecular formula C30H35ClN2O3 and a molecular weight of 507.07 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID133147973
Molecular FormulaC30H35ClN2O3
Molecular Weight507.07 g/mol
Exact Mass506.23
IUPAC NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)cc(OCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C30H35ClN2O3/c1-21-15-22(2)17-25(16-21)36-20-28(34)33(19-24-13-9-10-14-26(24)31)27(29(35)32-30(3,4)5)18-23-11-7-6-8-12-23/h6-17,27H,18-20H2,1-5H3,(H,32,35)
InChIKeyOFHLYUASHLZOTP-UHFFFAOYSA-N
XLogP5.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133147746
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133148072
(2S)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100699821
(2R)-2-[(2-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100699809
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
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147867
N-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133194179
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147855
N-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147414
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100593521
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133206873

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 133147973) is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide is Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is OFHLYUASHLZOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O3/c1-21-15-22(2)17-25(16-21)36-20-28(34)33(19-24-13-9-10-14-26(24)31)27(29(35)32-30(3,4)5)18-23-11-7-6-8-12-23/h6-17,27H,18-20H2,1-5H3,(H,32,35).
What are the key properties of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 507.07 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133147973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).