(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

C24H32N2O3 — CID 100719209

IUPAC(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C24H32N2O3/c1-16(2)25-24(28)19(5)26(15-20-9-11-22(29-6)12-10-20)23(27)14-21-8-7-17(3)18(4)13-21/h7-13,16,19H,14-15H2,1-6H3,(H,25,28)/t19-/m0/s1
InChIKeyAVTNNWFXJJETCP-IBGZPJMESA-N
MW396.53 g/mol
LogP3.80
Rot. Bonds8

About (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100719209) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100719209
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C24H32N2O3/c1-16(2)25-24(28)19(5)26(15-20-9-11-22(29-6)12-10-20)23(27)14-21-8-7-17(3)18(4)13-21/h7-13,16,19H,14-15H2,1-6H3,(H,25,28)/t19-/m0/s1
InChIKeyAVTNNWFXJJETCP-IBGZPJMESA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132655175
2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132657470
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100667543
2-[(4-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132657637
N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132707152
(2S)-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100718994
N-cyclohexyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132611313
2-[[2-(3,4-dimethylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132657087
2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132670465
(2R)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100660125
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100620913
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100720693

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100719209) is (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](C)C(=O)NC(C)C)cc1.
What is the InChIKey of (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is AVTNNWFXJJETCP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N2O3/c1-16(2)25-24(28)19(5)26(15-20-9-11-22(29-6)12-10-20)23(27)14-21-8-7-17(3)18(4)13-21/h7-13,16,19H,14-15H2,1-6H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 396.53 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100719209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).