N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide

C31H37ClN2O3 — CID 133262817

IUPACN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H37ClN2O3/c1-21-16-22(2)23(3)28(17-21)37-20-29(35)34(19-25-12-14-26(32)15-13-25)27(30(36)33-31(4,5)6)18-24-10-8-7-9-11-24/h7-17,27H,18-20H2,1-6H3,(H,33,36)
InChIKeyGCCDIFNGOLVHGN-UHFFFAOYSA-N
MW521.10 g/mol
LogP6.20
Rot. Bonds9

About N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133262817) has the molecular formula C31H37ClN2O3 and a molecular weight of 521.10 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID133262817
Molecular FormulaC31H37ClN2O3
Molecular Weight521.10 g/mol
Exact Mass520.25
IUPAC NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H37ClN2O3/c1-21-16-22(2)23(3)28(17-21)37-20-29(35)34(19-25-12-14-26(32)15-13-25)27(30(36)33-31(4,5)6)18-24-10-8-7-9-11-24/h7-17,27H,18-20H2,1-6H3,(H,33,36)
InChIKeyGCCDIFNGOLVHGN-UHFFFAOYSA-N
XLogP6.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.10
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133263150
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133233747
N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147664
N-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147414
N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133262812
(2S)-2-[benzyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740777
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132614761
N-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133262811
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133262805
N-tert-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133146995
(2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516282
(2S)-2-[(4-bromophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678389

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 133262817) is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide is Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is GCCDIFNGOLVHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O3/c1-21-16-22(2)23(3)28(17-21)37-20-29(35)34(19-25-12-14-26(32)15-13-25)27(30(36)33-31(4,5)6)18-24-10-8-7-9-11-24/h7-17,27H,18-20H2,1-6H3,(H,33,36).
What are the key properties of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 521.10 g/mol, XLogP of 6.20, 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-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133262817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).