3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride

C18H27ClN2O4 — CID 119782938

IUPAC3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride
SMILESCOCCN(Cc1ccc2c(c1)OCO2)C(=O)C1CCCC(N)C1.Cl
InChIInChI=1S/C18H26N2O4.ClH/c1-22-8-7-20(18(21)14-3-2-4-15(19)10-14)11-13-5-6-16-17(9-13)24-12-23-16;/h5-6,9,14-15H,2-4,7-8,10-12,19H2,1H3;1H
InChIKeyXIFVPJKMYXYGSS-UHFFFAOYSA-N
MW370.88 g/mol
LogP2.33
Rot. Bonds6

About 3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride

3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride (PubChem CID 119782938) has the molecular formula C18H27ClN2O4 and a molecular weight of 370.88 g/mol. Its IUPAC name is 3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride
PubChem CID119782938
Molecular FormulaC18H27ClN2O4
Molecular Weight370.88 g/mol
Exact Mass370.17
IUPAC Name3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride
SMILESCOCCN(Cc1ccc2c(c1)OCO2)C(=O)C1CCCC(N)C1.Cl
InChIInChI=1S/C18H26N2O4.ClH/c1-22-8-7-20(18(21)14-3-2-4-15(19)10-14)11-13-5-6-16-17(9-13)24-12-23-16;/h5-6,9,14-15H,2-4,7-8,10-12,19H2,1H3;1H
InChIKeyXIFVPJKMYXYGSS-UHFFFAOYSA-N
XLogP2.33
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcyclopentane-1-carboxamide;hydrochloride
CID 119690221
cis-(1R,3S)-3-amino-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride
CID 154910645
trans-(1R,2R)-2-[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 125131926
N-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethylamino)-N-(2-methoxyethyl)acetamide
CID 119782947
trans-(1R,2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 96510318
1-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(1R,2R)-2-methylcyclopropyl]urea
CID 96516517
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-2-methylbenzamide;hydrochloride
CID 120632437
3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride
CID 120610684
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopentanecarboxamide
CID 3691170
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-3-phenylpropanamide;hydrochloride
CID 119951448
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 4992942
cis-(1R,3S)-3-amino-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 124885891

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride (CID 119782938) is 3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride is COCCN(Cc1ccc2c(c1)OCO2)C(=O)C1CCCC(N)C1.Cl.
What is the InChIKey of 3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is XIFVPJKMYXYGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4.ClH/c1-22-8-7-20(18(21)14-3-2-4-15(19)10-14)11-13-5-6-16-17(9-13)24-12-23-16;/h5-6,9,14-15H,2-4,7-8,10-12,19H2,1H3;1H.
What are the key properties of 3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride?
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 119782938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).