9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide

C20H30N2O2 — CID 120986147

IUPAC9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)C1CC2CCCC(C1)C2N
InChIInChI=1S/C20H30N2O2/c1-13-5-3-6-14(2)19(13)24-10-9-22-20(23)17-11-15-7-4-8-16(12-17)18(15)21/h3,5-6,15-18H,4,7-12,21H2,1-2H3,(H,22,23)
InChIKeyGTULWPOAMUQENG-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.95
Rot. Bonds5

About 9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide

9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120986147) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID120986147
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)C1CC2CCCC(C1)C2N
InChIInChI=1S/C20H30N2O2/c1-13-5-3-6-14(2)19(13)24-10-9-22-20(23)17-11-15-7-4-8-16(12-17)18(15)21/h3,5-6,15-18H,4,7-12,21H2,1-2H3,(H,22,23)
InChIKeyGTULWPOAMUQENG-UHFFFAOYSA-N
XLogP2.95
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120987690
9-amino-N-[2-(2-phenylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120987689
9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120986252
9-amino-N-(2-cyclopentyloxyethyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120986701
3-amino-N-[2-(2-methylphenoxy)ethyl]cyclohexane-1-carboxamide
CID 119742923
9-amino-N-[2-(2-ethoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120988860
9-amino-N-[2-(2,6-difluorophenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120986567
9-amino-N-[2-(cyclopropylmethoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120989389
N-[2-(2-methylphenoxy)ethyl]cyclobutanecarboxamide
CID 113099100
ethyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]propanoate
CID 120987730
cis-(1R,2S)-N-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 94184091

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 120986147) is 9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide is Cc1cccc(C)c1OCCNC(=O)C1CC2CCCC(C1)C2N.
What is the InChIKey of 9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is GTULWPOAMUQENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-13-5-3-6-14(2)19(13)24-10-9-22-20(23)17-11-15-7-4-8-16(12-17)18(15)21/h3,5-6,15-18H,4,7-12,21H2,1-2H3,(H,22,23).
What are the key properties of 9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 330.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[2-(2,6-dimethylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120986147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).