1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate

C18H26N2O3 — CID 175105008

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate
SMILESCOc1cccc(N(C(=O)OC2CN3CCC2CC3)C(C)C)c1
InChIInChI=1S/C18H26N2O3/c1-13(2)20(15-5-4-6-16(11-15)22-3)18(21)23-17-12-19-9-7-14(17)8-10-19/h4-6,11,13-14,17H,7-10,12H2,1-3H3
InChIKeyIMNBCCUHNGBSIX-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.14
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate

1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate (PubChem CID 175105008) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate
PubChem CID175105008
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate
SMILESCOc1cccc(N(C(=O)OC2CN3CCC2CC3)C(C)C)c1
InChIInChI=1S/C18H26N2O3/c1-13(2)20(15-5-4-6-16(11-15)22-3)18(21)23-17-12-19-9-7-14(17)8-10-19/h4-6,11,13-14,17H,7-10,12H2,1-3H3
InChIKeyIMNBCCUHNGBSIX-UHFFFAOYSA-N
XLogP3.14
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl N-naphthalen-1-yl-N-propan-2-ylcarbamate
CID 175101324
1-azabicyclo[2.2.2]octan-3-yl N-(2-methylpropoxy)-N-phenylcarbamate
CID 175352064
1-(3-methoxyphenyl)-1-propan-2-ylurea
CID 3032131
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-ethyl-N-phenylcarbamate
CID 118563722
1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate
CID 122488355
1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate
CID 155565770
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride
CID 141254188
methyl 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-chloroanilino]methyl]benzoate
CID 90193352
1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate
CID 67124917
1-azabicyclo[2.2.2]octan-3-yl 2-(4-methoxyphenoxy)acetate;hydrochloride
CID 2929374
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
CID 42629012
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate (CID 175105008) is 1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate is COc1cccc(N(C(=O)OC2CN3CCC2CC3)C(C)C)c1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate?
The InChIKey is IMNBCCUHNGBSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(2)20(15-5-4-6-16(11-15)22-3)18(21)23-17-12-19-9-7-14(17)8-10-19/h4-6,11,13-14,17H,7-10,12H2,1-3H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate?
1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate has a molecular weight of 318.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-(3-methoxyphenyl)-N-propan-2-ylcarbamate is sourced from PubChem (CID 175105008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).