methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid

C16H30N2O3 — CID 22567632

IUPACmethyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid
SMILESC=CCN(C)CCCOCC1CCC(N(C)C(=O)O)CC1
InChIInChI=1S/C16H30N2O3/c1-4-10-17(2)11-5-12-21-13-14-6-8-15(9-7-14)18(3)16(19)20/h4,14-15H,1,5-13H2,2-3H3,(H,19,20)
InChIKeyGXADLBVBYCXEKT-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.68
Rot. Bonds9

About methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid

methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid (PubChem CID 22567632) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid
PubChem CID22567632
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Namemethyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid
SMILESC=CCN(C)CCCOCC1CCC(N(C)C(=O)O)CC1
InChIInChI=1S/C16H30N2O3/c1-4-10-17(2)11-5-12-21-13-14-6-8-15(9-7-14)18(3)16(19)20/h4,14-15H,1,5-13H2,2-3H3,(H,19,20)
InChIKeyGXADLBVBYCXEKT-UHFFFAOYSA-N
XLogP2.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid?
The IUPAC name of methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid (CID 22567632) is methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid.
What is the SMILES notation for methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid?
The canonical SMILES for methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid is C=CCN(C)CCCOCC1CCC(N(C)C(=O)O)CC1.
What is the InChIKey of methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid?
The InChIKey is GXADLBVBYCXEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-10-17(2)11-5-12-21-13-14-6-8-15(9-7-14)18(3)16(19)20/h4,14-15H,1,5-13H2,2-3H3,(H,19,20).
What are the key properties of methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid?
methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid has a molecular weight of 298.43 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 22567632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).