2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide

C27H34Cl2N2O3 — CID 132619997

IUPAC2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C27H34Cl2N2O3/c1-18(26(33)30-21-9-5-6-10-21)31(16-19-13-14-20(28)15-23(19)29)25(32)17-34-24-12-8-7-11-22(24)27(2,3)4/h7-8,11-15,18,21H,5-6,9-10,16-17H2,1-4H3,(H,30,33)
InChIKeyHPSQYSOOFQFOQX-UHFFFAOYSA-N
MW505.49 g/mol
LogP6.15
Rot. Bonds8

About 2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 132619997) has the molecular formula C27H34Cl2N2O3 and a molecular weight of 505.49 g/mol. Its IUPAC name is 2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID132619997
Molecular FormulaC27H34Cl2N2O3
Molecular Weight505.49 g/mol
Exact Mass504.19
IUPAC Name2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C27H34Cl2N2O3/c1-18(26(33)30-21-9-5-6-10-21)31(16-19-13-14-20(28)15-23(19)29)25(32)17-34-24-12-8-7-11-22(24)27(2,3)4/h7-8,11-15,18,21H,5-6,9-10,16-17H2,1-4H3,(H,30,33)
InChIKeyHPSQYSOOFQFOQX-UHFFFAOYSA-N
XLogP6.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100553728
2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132945397
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617422
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100583364
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632758
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132621966
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-propanoylamino]propanamide
CID 132762203
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100725224
2-[(2-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 132610650
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide
CID 132616392
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248157
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 100569411

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 132619997) is 2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is HPSQYSOOFQFOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N2O3/c1-18(26(33)30-21-9-5-6-10-21)31(16-19-13-14-20(28)15-23(19)29)25(32)17-34-24-12-8-7-11-22(24)27(2,3)4/h7-8,11-15,18,21H,5-6,9-10,16-17H2,1-4H3,(H,30,33).
What are the key properties of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 505.49 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132619997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).