(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide

C20H29NO3 — CID 11929131

IUPAC(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide
SMILESCCC(=O)c1ccc(O[C@@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C20H29NO3/c1-5-19(22)16-9-11-17(12-10-16)24-15(4)20(23)21-18-8-6-7-13(2)14(18)3/h9-15,18H,5-8H2,1-4H3,(H,21,23)/t13-,14-,15-,18-/m0/s1
InChIKeyJSDZGWQRYFBXKZ-XSWJXKHESA-N
MW331.46 g/mol
LogP3.99
Rot. Bonds6

About (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide

(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide (PubChem CID 11929131) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide
PubChem CID11929131
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide
SMILESCCC(=O)c1ccc(O[C@@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C20H29NO3/c1-5-19(22)16-9-11-17(12-10-16)24-15(4)20(23)21-18-8-6-7-13(2)14(18)3/h9-15,18H,5-8H2,1-4H3,(H,21,23)/t13-,14-,15-,18-/m0/s1
InChIKeyJSDZGWQRYFBXKZ-XSWJXKHESA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide
CID 11929132
ethyl 4-[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl]oxybenzoate
CID 17396031
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 11939223
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 11926184
2-(4-fluorophenoxy)-N-(2-methylcyclohexyl)propanamide
CID 42901999
(2R)-2-(3-cyanophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11929296
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 11939287
(2R)-2-(4-acetyl-2-methoxyphenoxy)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11929269
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 11916939
4-(difluoromethoxy)-N-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]benzamide
CID 11919811
2-[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]oxy-4-methoxybenzamide
CID 51926733

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide?
The IUPAC name of (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide (CID 11929131) is (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide is CCC(=O)c1ccc(O[C@@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1.
What is the InChIKey of (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide?
The InChIKey is JSDZGWQRYFBXKZ-XSWJXKHESA-N. The full InChI is InChI=1S/C20H29NO3/c1-5-19(22)16-9-11-17(12-10-16)24-15(4)20(23)21-18-8-6-7-13(2)14(18)3/h9-15,18H,5-8H2,1-4H3,(H,21,23)/t13-,14-,15-,18-/m0/s1.
What are the key properties of (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide?
(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide has a molecular weight of 331.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-propanoylphenoxy)propanamide is sourced from PubChem (CID 11929131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).