[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate

C21H25NO3 — CID 3559512

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
SMILESCC1CCCC(NC(=O)COC(=O)c2cccc3ccccc23)C1C
InChIInChI=1S/C21H25NO3/c1-14-7-5-12-19(15(14)2)22-20(23)13-25-21(24)18-11-6-9-16-8-3-4-10-17(16)18/h3-4,6,8-11,14-15,19H,5,7,12-13H2,1-2H3,(H,22,23)
InChIKeyJJUBWUAGRRMOOB-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.94
Rot. Bonds4

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate (PubChem CID 3559512) has the molecular formula C21H25NO3 and a molecular weight of 339.43 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
PubChem CID3559512
Molecular FormulaC21H25NO3
Molecular Weight339.43 g/mol
Exact Mass339.18
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
SMILESCC1CCCC(NC(=O)COC(=O)c2cccc3ccccc23)C1C
InChIInChI=1S/C21H25NO3/c1-14-7-5-12-19(15(14)2)22-20(23)13-25-21(24)18-11-6-9-16-8-3-4-10-17(16)18/h3-4,6,8-11,14-15,19H,5,7,12-13H2,1-2H3,(H,22,23)
InChIKeyJJUBWUAGRRMOOB-UHFFFAOYSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 11907852
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7925541
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-1-carboxylate
CID 8707372
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-naphthalen-1-yloxyacetamide
CID 11917810
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 29182445
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 55385419
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 11934268
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 11923707
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 23988447

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate (CID 3559512) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate is CC1CCCC(NC(=O)COC(=O)c2cccc3ccccc23)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate?
The InChIKey is JJUBWUAGRRMOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14-7-5-12-19(15(14)2)22-20(23)13-25-21(24)18-11-6-9-16-8-3-4-10-17(16)18/h3-4,6,8-11,14-15,19H,5,7,12-13H2,1-2H3,(H,22,23).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate has a molecular weight of 339.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate is sourced from PubChem (CID 3559512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).