N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide

C21H31NO3 — CID 42723814

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide
SMILESCCCCCCC(=O)N(Cc1ccc2c(c1)OCO2)C1CCCCC1
InChIInChI=1S/C21H31NO3/c1-2-3-4-8-11-21(23)22(18-9-6-5-7-10-18)15-17-12-13-19-20(14-17)25-16-24-19/h12-14,18H,2-11,15-16H2,1H3
InChIKeyMDFLXYFHAUDGLJ-UHFFFAOYSA-N
MW345.48 g/mol
LogP5.05
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide (PubChem CID 42723814) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide
PubChem CID42723814
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide
SMILESCCCCCCC(=O)N(Cc1ccc2c(c1)OCO2)C1CCCCC1
InChIInChI=1S/C21H31NO3/c1-2-3-4-8-11-21(23)22(18-9-6-5-7-10-18)15-17-12-13-19-20(14-17)25-16-24-19/h12-14,18H,2-11,15-16H2,1H3
InChIKeyMDFLXYFHAUDGLJ-UHFFFAOYSA-N
XLogP5.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-phenylpropanamide
CID 42723798
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(3,4-dimethoxyphenyl)propanamide
CID 39738565
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-2-(cyclopropylmethylamino)acetamide
CID 119773858
N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide
CID 42723771
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylcyclohexyl)acetamide;hydrochloride
CID 119318289
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropylcyclobutanecarboxamide
CID 42723770
N-[(4-aminophenyl)methyl]-N-cyclopropyloctanamide
CID 43460515
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylacetamide;hydrochloride
CID 119773859
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexylhexanamide
CID 19630167
4-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylbenzamide
CID 119317902
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]hexanamide
CID 42773300

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide (CID 42723814) is N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide is CCCCCCC(=O)N(Cc1ccc2c(c1)OCO2)C1CCCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide?
The InChIKey is MDFLXYFHAUDGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-2-3-4-8-11-21(23)22(18-9-6-5-7-10-18)15-17-12-13-19-20(14-17)25-16-24-19/h12-14,18H,2-11,15-16H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide has a molecular weight of 345.48 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide is sourced from PubChem (CID 42723814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).