tert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate

C17H32N4O2 — CID 119154220

IUPACtert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate
SMILESC/N=C(\NCC(=O)OC(C)(C)C)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C17H32N4O2/c1-17(2,3)23-15(22)11-19-16(18-4)20-12-9-13-7-6-8-14(10-12)21(13)5/h12-14H,6-11H2,1-5H3,(H2,18,19,20)
InChIKeyOSXAVDLSZQEILC-UHFFFAOYSA-N
MW324.47 g/mol
LogP1.51
Rot. Bonds3

About tert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate

tert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate (PubChem CID 119154220) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate
PubChem CID119154220
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Nametert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate
SMILESC/N=C(\NCC(=O)OC(C)(C)C)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C17H32N4O2/c1-17(2,3)23-15(22)11-19-16(18-4)20-12-9-13-7-6-8-14(10-12)21(13)5/h12-14H,6-11H2,1-5H3,(H2,18,19,20)
InChIKeyOSXAVDLSZQEILC-UHFFFAOYSA-N
XLogP1.51
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine
CID 119160740
methyl N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamate
CID 115661200
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110992749
tert-butyl N-[4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 111993223
[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 70078455
tert-butyl N-[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]ethyl]carbamate
CID 107093592
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 119157662
2,2,3,3-tetrafluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propanamide
CID 103734026
tert-butyl N-[4-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]cyclohexyl]carbamate
CID 111994437
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 111978459
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide
CID 107031276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate (CID 119154220) is tert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate is C/N=C(\NCC(=O)OC(C)(C)C)NC1CC2CCCC(C1)N2C.
What is the InChIKey of tert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate?
The InChIKey is OSXAVDLSZQEILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-17(2,3)23-15(22)11-19-16(18-4)20-12-9-13-7-6-8-14(10-12)21(13)5/h12-14H,6-11H2,1-5H3,(H2,18,19,20).
What are the key properties of tert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate?
tert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate has a molecular weight of 324.47 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[N'-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamimidoyl]amino]acetate is sourced from PubChem (CID 119154220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).