methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride

C20H29ClN2O3 — CID 120984703

IUPACmethyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CCNC(=O)C2CC3CCCC(C2)C3N)cc1.Cl
InChIInChI=1S/C20H28N2O3.ClH/c1-25-20(24)14-7-5-13(6-8-14)9-10-22-19(23)17-11-15-3-2-4-16(12-17)18(15)21;/h5-8,15-18H,2-4,9-12,21H2,1H3,(H,22,23);1H
InChIKeyQPIDPSSEHUXLAU-UHFFFAOYSA-N
MW380.92 g/mol
LogP2.71
Rot. Bonds5

About methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride

methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride (PubChem CID 120984703) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride
PubChem CID120984703
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Namemethyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CCNC(=O)C2CC3CCCC(C2)C3N)cc1.Cl
InChIInChI=1S/C20H28N2O3.ClH/c1-25-20(24)14-7-5-13(6-8-14)9-10-22-19(23)17-11-15-3-2-4-16(12-17)18(15)21;/h5-8,15-18H,2-4,9-12,21H2,1H3,(H,22,23);1H
InChIKeyQPIDPSSEHUXLAU-UHFFFAOYSA-N
XLogP2.71
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride with MolForge

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Related Compounds

methyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride
CID 119701390
9-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120989295
9-amino-N-[2-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120990611
9-amino-N-[2-(3-carbamoylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120988653
methyl 4-[2-(piperidine-4-carbonylamino)ethyl]benzoate
CID 119277519
9-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983638
9-amino-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120988428
methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]furan-2-carboxylate
CID 120994216
9-amino-N-[2-(3,5-dichlorophenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120987724
9-amino-N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120990795
methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride
CID 120985040
9-amino-N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120988914

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride (CID 120984703) is methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride is COC(=O)c1ccc(CCNC(=O)C2CC3CCCC(C2)C3N)cc1.Cl.
What is the InChIKey of methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride?
The InChIKey is QPIDPSSEHUXLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3.ClH/c1-25-20(24)14-7-5-13(6-8-14)9-10-22-19(23)17-11-15-3-2-4-16(12-17)18(15)21;/h5-8,15-18H,2-4,9-12,21H2,1H3,(H,22,23);1H.
What are the key properties of methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride?
methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride has a molecular weight of 380.92 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride is sourced from PubChem (CID 120984703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).