N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H26N2O3 — CID 119589875

IUPACN-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)NC(CN)C1CCCCC1
InChIInChI=1S/C18H26N2O3/c1-12-17(23-16-10-6-5-9-15(16)22-12)18(21)20-14(11-19)13-7-3-2-4-8-13/h5-6,9-10,12-14,17H,2-4,7-8,11,19H2,1H3,(H,20,21)
InChIKeyLWMBEQHZFFCOPP-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.24
Rot. Bonds4

About N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 119589875) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID119589875
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC NameN-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)NC(CN)C1CCCCC1
InChIInChI=1S/C18H26N2O3/c1-12-17(23-16-10-6-5-9-15(16)22-12)18(21)20-14(11-19)13-7-3-2-4-8-13/h5-6,9-10,12-14,17H,2-4,7-8,11,19H2,1H3,(H,20,21)
InChIKeyLWMBEQHZFFCOPP-UHFFFAOYSA-N
XLogP2.24
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 119589875) is N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)NC(CN)C1CCCCC1.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LWMBEQHZFFCOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12-17(23-16-10-6-5-9-15(16)22-12)18(21)20-14(11-19)13-7-3-2-4-8-13/h5-6,9-10,12-14,17H,2-4,7-8,11,19H2,1H3,(H,20,21).
What are the key properties of N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 119589875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).