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

C32H39ClN2O3 — CID 133262811

IUPACN-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H39ClN2O3/c1-31(2,3)25-14-18-27(19-15-25)38-22-29(36)35(21-24-12-16-26(33)17-13-24)28(30(37)34-32(4,5)6)20-23-10-8-7-9-11-23/h7-19,28H,20-22H2,1-6H3,(H,34,37)
InChIKeyVTGUKNNVDNUUTJ-UHFFFAOYSA-N
MW535.13 g/mol
LogP6.57
Rot. Bonds9

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

N-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133262811) has the molecular formula C32H39ClN2O3 and a molecular weight of 535.13 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133262811
Molecular FormulaC32H39ClN2O3
Molecular Weight535.13 g/mol
Exact Mass534.26
IUPAC NameN-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H39ClN2O3/c1-31(2,3)25-14-18-27(19-15-25)38-22-29(36)35(21-24-12-16-26(33)17-13-24)28(30(37)34-32(4,5)6)20-23-10-8-7-9-11-23/h7-19,28H,20-22H2,1-6H3,(H,34,37)
InChIKeyVTGUKNNVDNUUTJ-UHFFFAOYSA-N
XLogP6.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.13
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147414
2-[benzyl-(2-phenoxyacetyl)amino]-N-tert-butyl-3-phenylpropanamide
CID 133146415
N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133262812
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619208
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133147666
2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132611401
2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195357
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133148368
2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619467
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133262817
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133147746
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 133262887

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133262811) is N-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is VTGUKNNVDNUUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN2O3/c1-31(2,3)25-14-18-27(19-15-25)38-22-29(36)35(21-24-12-16-26(33)17-13-24)28(30(37)34-32(4,5)6)20-23-10-8-7-9-11-23/h7-19,28H,20-22H2,1-6H3,(H,34,37).
What are the key properties of N-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 535.13 g/mol, XLogP of 6.57, 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-(4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133262811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).