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

C21H30N2O3 — CID 120987988

IUPAC9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCC(C)(CNC(=O)C1CC2CCCC(C1)C2N)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H30N2O3/c1-21(2,16-6-7-17-18(10-16)26-12-25-17)11-23-20(24)15-8-13-4-3-5-14(9-15)19(13)22/h6-7,10,13-15,19H,3-5,8-9,11-12,22H2,1-2H3,(H,23,24)
InChIKeyDOOBNBNLUMWDFN-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.96
Rot. Bonds4

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

9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120987988) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID120987988
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCC(C)(CNC(=O)C1CC2CCCC(C1)C2N)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H30N2O3/c1-21(2,16-6-7-17-18(10-16)26-12-25-17)11-23-20(24)15-8-13-4-3-5-14(9-15)19(13)22/h6-7,10,13-15,19H,3-5,8-9,11-12,22H2,1-2H3,(H,23,24)
InChIKeyDOOBNBNLUMWDFN-UHFFFAOYSA-N
XLogP2.96
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-amino-N-(2-methyl-2-phenylpropyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985617
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]pyrrolidine-3-carboxamide
CID 119760054
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
CID 154880133
9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120986252
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]oxane-4-carboxamide
CID 113090626
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
9-amino-N-[2-(2-chlorophenyl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120988953
(2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120628514
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1,2-oxazole-3-carboxamide
CID 71935205
9-amino-N-(1,3-benzodioxol-4-ylmethyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120987062
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
9-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983638

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 120987988) is 9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide is CC(C)(CNC(=O)C1CC2CCCC(C1)C2N)c1ccc2c(c1)OCO2.
What is the InChIKey of 9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is DOOBNBNLUMWDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-21(2,16-6-7-17-18(10-16)26-12-25-17)11-23-20(24)15-8-13-4-3-5-14(9-15)19(13)22/h6-7,10,13-15,19H,3-5,8-9,11-12,22H2,1-2H3,(H,23,24).
What are the key properties of 9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide?
9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120987988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).