N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

C23H30N2O2 — CID 51709372

IUPACN-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)c1
InChIInChI=1S/C23H30N2O2/c1-14(2)21(25-22(26)19-10-8-7-9-16(19)4)23(27)24-18(6)20-13-15(3)11-12-17(20)5/h7-14,18,21H,1-6H3,(H,24,27)(H,25,26)/t18-,21-/m0/s1
InChIKeyJTWAERCUGSQZIR-RXVVDRJESA-N
MW366.51 g/mol
LogP4.24
Rot. Bonds6

About N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 51709372) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID51709372
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC NameN-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)c1
InChIInChI=1S/C23H30N2O2/c1-14(2)21(25-22(26)19-10-8-7-9-16(19)4)23(27)24-18(6)20-13-15(3)11-12-17(20)5/h7-14,18,21H,1-6H3,(H,24,27)(H,25,26)/t18-,21-/m0/s1
InChIKeyJTWAERCUGSQZIR-RXVVDRJESA-N
XLogP4.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[(2S)-1-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51709383
N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51937950
N-[1-[1-(2,5-dimethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46564443
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-methylbenzamide
CID 28633869
3-methyl-N-[3-methyl-1-[1-(2-methylphenyl)ethylamino]-1-oxobutan-2-yl]benzamide
CID 112762442
2,5-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]benzamide
CID 31178331
2-methyl-N-[(2S)-3-methyl-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-oxobutan-2-yl]benzamide
CID 34763220
2-methyl-N-[3-methyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide
CID 43011329
2-methyl-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51149358
N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 43011675
N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 99845714
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 51709372) is N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is Cc1ccc(C)c([C@H](C)NC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is JTWAERCUGSQZIR-RXVVDRJESA-N. The full InChI is InChI=1S/C23H30N2O2/c1-14(2)21(25-22(26)19-10-8-7-9-16(19)4)23(27)24-18(6)20-13-15(3)11-12-17(20)5/h7-14,18,21H,1-6H3,(H,24,27)(H,25,26)/t18-,21-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 366.51 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 51709372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).