[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate

C19H28N2O3 — CID 3647656

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCC1CCCC(NC(=O)COC(=O)c2ccc(N(C)C)cc2)C1C
InChIInChI=1S/C19H28N2O3/c1-13-6-5-7-17(14(13)2)20-18(22)12-24-19(23)15-8-10-16(11-9-15)21(3)4/h8-11,13-14,17H,5-7,12H2,1-4H3,(H,20,22)
InChIKeyDFFHNAMBAZHZOK-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.85
Rot. Bonds5

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 3647656) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID3647656
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCC1CCCC(NC(=O)COC(=O)c2ccc(N(C)C)cc2)C1C
InChIInChI=1S/C19H28N2O3/c1-13-6-5-7-17(14(13)2)20-18(22)12-24-19(23)15-8-10-16(11-9-15)21(3)4/h8-11,13-14,17H,5-7,12H2,1-4H3,(H,20,22)
InChIKeyDFFHNAMBAZHZOK-UHFFFAOYSA-N
XLogP2.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate (CID 3647656) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate is CC1CCCC(NC(=O)COC(=O)c2ccc(N(C)C)cc2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is DFFHNAMBAZHZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-13-6-5-7-17(14(13)2)20-18(22)12-24-19(23)15-8-10-16(11-9-15)21(3)4/h8-11,13-14,17H,5-7,12H2,1-4H3,(H,20,22).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate has a molecular weight of 332.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 3647656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).