2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C25H33ClN2O3 — CID 133255992

IUPAC2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H33ClN2O3/c1-17(2)27-24(30)18(3)28(15-19-8-7-9-21(26)14-19)23(29)16-31-22-12-10-20(11-13-22)25(4,5)6/h7-14,17-18H,15-16H2,1-6H3,(H,27,30)
InChIKeyAXNWTIGYHDHMKM-UHFFFAOYSA-N
MW445.00 g/mol
LogP4.96
Rot. Bonds8

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

2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133255992) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID133255992
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC Name2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H33ClN2O3/c1-17(2)27-24(30)18(3)28(15-19-8-7-9-21(26)14-19)23(29)16-31-22-12-10-20(11-13-22)25(4,5)6/h7-14,17-18H,15-16H2,1-6H3,(H,27,30)
InChIKeyAXNWTIGYHDHMKM-UHFFFAOYSA-N
XLogP4.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 100556136
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100717445
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132672100
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133236118
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100667870
2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133200600
N-butan-2-yl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 133225384
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100617677
2-[[2-(3-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132667171
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100616980
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100606413
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 100588959

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 133255992) is 2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is AXNWTIGYHDHMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O3/c1-17(2)27-24(30)18(3)28(15-19-8-7-9-21(26)14-19)23(29)16-31-22-12-10-20(11-13-22)25(4,5)6/h7-14,17-18H,15-16H2,1-6H3,(H,27,30).
What are the key properties of 2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 445.00 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133255992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).