9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide

C18H24N2O3 — CID 120987062

IUPAC9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)NCc1cccc3c1OCO3)C2
InChIInChI=1S/C18H24N2O3/c19-16-11-3-1-4-12(16)8-14(7-11)18(21)20-9-13-5-2-6-15-17(13)23-10-22-15/h2,5-6,11-12,14,16H,1,3-4,7-10,19H2,(H,20,21)
InChIKeyJIPOLKVRAJBNJQ-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.19
Rot. Bonds3

About 9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide

9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120987062) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID120987062
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)NCc1cccc3c1OCO3)C2
InChIInChI=1S/C18H24N2O3/c19-16-11-3-1-4-12(16)8-14(7-11)18(21)20-9-13-5-2-6-15-17(13)23-10-22-15/h2,5-6,11-12,14,16H,1,3-4,7-10,19H2,(H,20,21)
InChIKeyJIPOLKVRAJBNJQ-UHFFFAOYSA-N
XLogP2.19
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-amino-N-[(2-ethylphenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120990581
N-(1,3-benzodioxol-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892288
9-amino-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985305
4-amino-N-(1,3-benzodioxol-4-ylmethyl)oxolane-3-carboxamide
CID 66238076
N-(1,3-benzodioxol-4-ylmethyl)piperidine-2-carboxamide;hydrochloride
CID 119298906
9-amino-N-(2,3-dihydro-1,4-benzodioxin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120986921
9-amino-N-[(2-prop-2-enoxyphenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120989577
2-amino-N-(1,3-benzodioxol-4-ylmethyl)acetamide;hydrochloride
CID 119298911
9-amino-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120986975
9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120987988
9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120986252
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide (CID 120987062) is 9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide is NC1C2CCCC1CC(C(=O)NCc1cccc3c1OCO3)C2.
What is the InChIKey of 9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is JIPOLKVRAJBNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c19-16-11-3-1-4-12(16)8-14(7-11)18(21)20-9-13-5-2-6-15-17(13)23-10-22-15/h2,5-6,11-12,14,16H,1,3-4,7-10,19H2,(H,20,21).
What are the key properties of 9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide?
9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 316.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120987062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).