9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide

C19H26N2O4 — CID 120986252

IUPAC9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)NCCOc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C19H26N2O4/c20-18-12-2-1-3-13(18)9-14(8-12)19(22)21-6-7-23-15-4-5-16-17(10-15)25-11-24-16/h4-5,10,12-14,18H,1-3,6-9,11,20H2,(H,21,22)
InChIKeyLOCZZHHRLOIWDY-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.06
Rot. Bonds5

About 9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide

9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120986252) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID120986252
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)NCCOc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C19H26N2O4/c20-18-12-2-1-3-13(18)9-14(8-12)19(22)21-6-7-23-15-4-5-16-17(10-15)25-11-24-16/h4-5,10,12-14,18H,1-3,6-9,11,20H2,(H,21,22)
InChIKeyLOCZZHHRLOIWDY-UHFFFAOYSA-N
XLogP2.06
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-amino-N-[2-(3-fluorophenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985844
9-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983638
trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125119800
9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120987988
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167762290
9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120986147
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
9-amino-N-[2-(2-phenylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120987690
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735550
9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120987062
3-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoylamino]-N-cyclohexylpropanamide
CID 55931080
9-amino-N-[2-(2-phenylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120987689

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 120986252) is 9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide is NC1C2CCCC1CC(C(=O)NCCOc1ccc3c(c1)OCO3)C2.
What is the InChIKey of 9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is LOCZZHHRLOIWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c20-18-12-2-1-3-13(18)9-14(8-12)19(22)21-6-7-23-15-4-5-16-17(10-15)25-11-24-16/h4-5,10,12-14,18H,1-3,6-9,11,20H2,(H,21,22).
What are the key properties of 9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120986252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).