2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide

C22H27ClN2O3 — CID 132662020

IUPAC2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C22H27ClN2O3/c1-5-20(22(27)24-4)25(13-17-6-8-18(23)9-7-17)21(26)14-28-19-11-15(2)10-16(3)12-19/h6-12,20H,5,13-14H2,1-4H3,(H,24,27)
InChIKeyTWIQYFMRXCZCPJ-UHFFFAOYSA-N
MW402.92 g/mol
LogP3.89
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide

2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide (PubChem CID 132662020) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide
PubChem CID132662020
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C22H27ClN2O3/c1-5-20(22(27)24-4)25(13-17-6-8-18(23)9-7-17)21(26)14-28-19-11-15(2)10-16(3)12-19/h6-12,20H,5,13-14H2,1-4H3,(H,24,27)
InChIKeyTWIQYFMRXCZCPJ-UHFFFAOYSA-N
XLogP3.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132663458
2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylbutanamide
CID 132665371
2-[(4-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-methylbutanamide
CID 132659712
N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 132724844
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]propanamide
CID 100563532
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676609
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132667182
2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 132665365
2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propylpropanamide
CID 132665364
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581429
(2S)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662037
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100705154

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide (CID 132662020) is 2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)cc(C)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide?
The InChIKey is TWIQYFMRXCZCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-5-20(22(27)24-4)25(13-17-6-8-18(23)9-7-17)21(26)14-28-19-11-15(2)10-16(3)12-19/h6-12,20H,5,13-14H2,1-4H3,(H,24,27).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide?
2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide has a molecular weight of 402.92 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132662020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).