(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide

C23H29ClN2O3 — CID 100620372

IUPAC(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C23H29ClN2O3/c1-16(22(28)25-5)26(14-17-9-8-10-18(24)13-17)21(27)15-29-20-12-7-6-11-19(20)23(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,25,28)/t16-/m0/s1
InChIKeyYDSDLEAMMLCWEE-INIZCTEOSA-N
MW416.95 g/mol
LogP4.18
Rot. Bonds7

About (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide

(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100620372) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID100620372
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C23H29ClN2O3/c1-16(22(28)25-5)26(14-17-9-8-10-18(24)13-17)21(27)15-29-20-12-7-6-11-19(20)23(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,25,28)/t16-/m0/s1
InChIKeyYDSDLEAMMLCWEE-INIZCTEOSA-N
XLogP4.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133236118
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132610806
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100553728
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide
CID 100620282
2-[(3-chlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide
CID 132762600
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132664101
2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methylpropanamide
CID 132763129
2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132614233
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171862
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248157
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177538
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100617677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide (CID 100620372) is (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is YDSDLEAMMLCWEE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-16(22(28)25-5)26(14-17-9-8-10-18(24)13-17)21(27)15-29-20-12-7-6-11-19(20)23(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,25,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide?
(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 416.95 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100620372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).