[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate

C21H31N2O4+ — CID 7768939

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
SMILESCC1CCC(NC(=O)COC(=O)c2ccc(C[NH+]3CCOCC3)cc2)CC1
InChIInChI=1S/C21H30N2O4/c1-16-2-8-19(9-3-16)22-20(24)15-27-21(25)18-6-4-17(5-7-18)14-23-10-12-26-13-11-23/h4-7,16,19H,2-3,8-15H2,1H3,(H,22,24)/p+1
InChIKeyUQBKICBDJLGVAX-UHFFFAOYSA-O
MW375.49 g/mol
LogP0.95
Rot. Bonds6

About [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate (PubChem CID 7768939) has the molecular formula C21H31N2O4+ and a molecular weight of 375.49 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
PubChem CID7768939
Molecular FormulaC21H31N2O4+
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
SMILESCC1CCC(NC(=O)COC(=O)c2ccc(C[NH+]3CCOCC3)cc2)CC1
InChIInChI=1S/C21H30N2O4/c1-16-2-8-19(9-3-16)22-20(24)15-27-21(25)18-6-4-17(5-7-18)14-23-10-12-26-13-11-23/h4-7,16,19H,2-3,8-15H2,1H3,(H,22,24)/p+1
InChIKeyUQBKICBDJLGVAX-UHFFFAOYSA-O
XLogP0.95
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate with MolForge

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Related Compounds

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768496
N-cyclopropyl-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 7457311
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768923
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7769494
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768834
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768633
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768515
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781532
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7042976
[2-(cycloheptylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7541782
[2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate
CID 63098369
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2680572

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate (CID 7768939) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate is CC1CCC(NC(=O)COC(=O)c2ccc(C[NH+]3CCOCC3)cc2)CC1.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
The InChIKey is UQBKICBDJLGVAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30N2O4/c1-16-2-8-19(9-3-16)22-20(24)15-27-21(25)18-6-4-17(5-7-18)14-23-10-12-26-13-11-23/h4-7,16,19H,2-3,8-15H2,1H3,(H,22,24)/p+1.
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate has a molecular weight of 375.49 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate is sourced from PubChem (CID 7768939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).