9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide

C19H27BrN2O2 — CID 120984029

IUPAC9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CC3CCCC(C2)C3N)cc1Br
InChIInChI=1S/C19H27BrN2O2/c1-11(12-6-7-17(24-2)16(20)10-12)22-19(23)15-8-13-4-3-5-14(9-15)18(13)21/h6-7,10-11,13-15,18H,3-5,8-9,21H2,1-2H3,(H,22,23)
InChIKeyKKPNOVQZBGANRA-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.79
Rot. Bonds4

About 9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide

9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120984029) has the molecular formula C19H27BrN2O2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID120984029
Molecular FormulaC19H27BrN2O2
Molecular Weight395.34 g/mol
Exact Mass394.13
IUPAC Name9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CC3CCCC(C2)C3N)cc1Br
InChIInChI=1S/C19H27BrN2O2/c1-11(12-6-7-17(24-2)16(20)10-12)22-19(23)15-8-13-4-3-5-14(9-15)18(13)21/h6-7,10-11,13-15,18H,3-5,8-9,21H2,1-2H3,(H,22,23)
InChIKeyKKPNOVQZBGANRA-UHFFFAOYSA-N
XLogP3.79
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide with MolForge

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Related Compounds

9-amino-N-(3-bromo-4-methoxyphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120989691
9-amino-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120986441
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 106739144
9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120989321
3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86962735
(2S)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119694047
(2R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119694031
9-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120990957
9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120991008
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 43713382
3-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 66010445
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 120984029) is 9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide is COc1ccc(C(C)NC(=O)C2CC3CCCC(C2)C3N)cc1Br.
What is the InChIKey of 9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is KKPNOVQZBGANRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O2/c1-11(12-6-7-17(24-2)16(20)10-12)22-19(23)15-8-13-4-3-5-14(9-15)18(13)21/h6-7,10-11,13-15,18H,3-5,8-9,21H2,1-2H3,(H,22,23).
What are the key properties of 9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 395.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120984029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).