(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide

C21H33N3O3 — CID 11929484

IUPAC(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
SMILESCOc1cccc(NC(=O)CN(C)[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1
InChIInChI=1S/C21H33N3O3/c1-14-8-6-11-19(15(14)2)23-21(26)16(3)24(4)13-20(25)22-17-9-7-10-18(12-17)27-5/h7,9-10,12,14-16,19H,6,8,11,13H2,1-5H3,(H,22,25)(H,23,26)/t14-,15-,16-,19-/m1/s1
InChIKeyHMZRNZYNLGTTHF-YKTARERQSA-N
MW375.51 g/mol
LogP2.89
Rot. Bonds7

About (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide

(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide (PubChem CID 11929484) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
PubChem CID11929484
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
SMILESCOc1cccc(NC(=O)CN(C)[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1
InChIInChI=1S/C21H33N3O3/c1-14-8-6-11-19(15(14)2)23-21(26)16(3)24(4)13-20(25)22-17-9-7-10-18(12-17)27-5/h7,9-10,12,14-16,19H,6,8,11,13H2,1-5H3,(H,22,25)(H,23,26)/t14-,15-,16-,19-/m1/s1
InChIKeyHMZRNZYNLGTTHF-YKTARERQSA-N
XLogP2.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide with MolForge

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Related Compounds

(2R)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 9198399
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 11934112
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]acetamide
CID 11929471
(2R)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11933754
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2,3-dimethylcyclohexyl)propanamide
CID 55410555
2-[(2,3-dimethylcyclohexyl)amino]-N-(3-methoxyphenyl)acetamide
CID 43180111
(2R)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N,N-dimethylpropanamide
CID 8555923
(2R)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 9198346
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea
CID 11930350
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide
CID 11929401
N-(3-methoxyphenyl)-2-[methyl-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]acetamide
CID 4880688
2-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 8554767

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide?
The IUPAC name of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide (CID 11929484) is (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide.
What is the SMILES notation for (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide?
The canonical SMILES for (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide is COc1cccc(NC(=O)CN(C)[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1.
What is the InChIKey of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide?
The InChIKey is HMZRNZYNLGTTHF-YKTARERQSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-14-8-6-11-19(15(14)2)23-21(26)16(3)24(4)13-20(25)22-17-9-7-10-18(12-17)27-5/h7,9-10,12,14-16,19H,6,8,11,13H2,1-5H3,(H,22,25)(H,23,26)/t14-,15-,16-,19-/m1/s1.
What are the key properties of (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide?
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide has a molecular weight of 375.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide is sourced from PubChem (CID 11929484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).