(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C24H32N2O3 — CID 100659798

IUPAC(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC(C)C)c1
InChIInChI=1S/C24H32N2O3/c1-16(2)25-24(28)20(6)26(14-21-9-7-8-17(3)11-21)23(27)15-29-22-12-18(4)10-19(5)13-22/h7-13,16,20H,14-15H2,1-6H3,(H,25,28)/t20-/m0/s1
InChIKeyXXHHALRAILTMKV-FQEVSTJZSA-N
MW396.53 g/mol
LogP3.93
Rot. Bonds8

About (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100659798) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100659798
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC(C)C)c1
InChIInChI=1S/C24H32N2O3/c1-16(2)25-24(28)20(6)26(14-21-9-7-8-17(3)11-21)23(27)15-29-22-12-18(4)10-19(5)13-22/h7-13,16,20H,14-15H2,1-6H3,(H,25,28)/t20-/m0/s1
InChIKeyXXHHALRAILTMKV-FQEVSTJZSA-N
XLogP3.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-propan-2-ylpropanamide
CID 100655404
2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132664110
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100714038
(2R)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100647121
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100660142
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132707100
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100660155
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100540343
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100704485
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100708951
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100605415
N-butan-2-yl-2-[[2-(4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132707034

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100659798) is (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1cccc(CN(C(=O)COc2cc(C)cc(C)c2)[C@@H](C)C(=O)NC(C)C)c1.
What is the InChIKey of (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is XXHHALRAILTMKV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-16(2)25-24(28)20(6)26(14-21-9-7-8-17(3)11-21)23(27)15-29-22-12-18(4)10-19(5)13-22/h7-13,16,20H,14-15H2,1-6H3,(H,25,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 396.53 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100659798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).