tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate

C23H37N3O3 — CID 167273532

IUPACtert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate
SMILESCCc1cc(N)c(OC)cc1N1CCC2(CC1)CC(N(C)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H37N3O3/c1-7-16-12-18(24)20(28-6)13-19(16)26-10-8-23(9-11-26)14-17(15-23)25(5)21(27)29-22(2,3)4/h12-13,17H,7-11,14-15,24H2,1-6H3
InChIKeyQGDVLGHVLYJBLH-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.46
Rot. Bonds4

About tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate

tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate (PubChem CID 167273532) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate
PubChem CID167273532
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Nametert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate
SMILESCCc1cc(N)c(OC)cc1N1CCC2(CC1)CC(N(C)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H37N3O3/c1-7-16-12-18(24)20(28-6)13-19(16)26-10-8-23(9-11-26)14-17(15-23)25(5)21(27)29-22(2,3)4/h12-13,17H,7-11,14-15,24H2,1-6H3
InChIKeyQGDVLGHVLYJBLH-UHFFFAOYSA-N
XLogP4.46
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]carbamate
CID 171491758
tert-butyl N-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-N-methylcarbamate
CID 142621549
tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 167272919
tert-butyl N-[1-(3-amino-4-methoxybenzoyl)piperidin-4-yl]-N-methylcarbamate
CID 171933094
4-(2,6-diazaspiro[3.3]heptan-2-yl)-5-ethyl-2-methoxyaniline
CID 168834086
5-ethyl-2-methoxy-4-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]aniline
CID 177085199
tert-butyl N-[1-(6-ethoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 66569666
7-(2-fluoro-5-methoxy-4-nitrophenyl)-N,N-dimethyl-7-azaspiro[3.5]nonan-2-amine
CID 177085209
4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175428489
methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate
CID 168992404
tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 172541462
tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 89182828

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate (CID 167273532) is tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate is CCc1cc(N)c(OC)cc1N1CCC2(CC1)CC(N(C)C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate?
The InChIKey is QGDVLGHVLYJBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-7-16-12-18(24)20(28-6)13-19(16)26-10-8-23(9-11-26)14-17(15-23)25(5)21(27)29-22(2,3)4/h12-13,17H,7-11,14-15,24H2,1-6H3.
What are the key properties of tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate?
tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate has a molecular weight of 403.57 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 167273532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).