tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H41N5O3 — CID 110040345

IUPACtert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(C)C(=O)C/N=C(/NC1CCCCC1)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H41N5O3/c1-23(2,3)31-22(30)28-18-11-12-19(28)14-17(13-18)26-21(24-15-20(29)27(4)5)25-16-9-7-6-8-10-16/h16-19H,6-15H2,1-5H3,(H2,24,25,26)
InChIKeyCSYQBIFTIIJTJP-UHFFFAOYSA-N
MW435.61 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 110040345) has the molecular formula C23H41N5O3 and a molecular weight of 435.61 g/mol. Its IUPAC name is tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID110040345
Molecular FormulaC23H41N5O3
Molecular Weight435.61 g/mol
Exact Mass435.32
IUPAC Nametert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(C)C(=O)C/N=C(/NC1CCCCC1)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H41N5O3/c1-23(2,3)31-22(30)28-18-11-12-19(28)14-17(13-18)26-21(24-15-20(29)27(4)5)25-16-9-7-6-8-10-16/h16-19H,6-15H2,1-5H3,(H2,24,25,26)
InChIKeyCSYQBIFTIIJTJP-UHFFFAOYSA-N
XLogP2.87
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 52.87
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'}

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Related Compounds

tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110040341
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 110040340
tert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 110040334
tert-butyl (4S)-3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 110048965
2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
2-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119116690
tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 110040589
tert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110040331
tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 110055209
2-[[(cyclohexylamino)-(cyclopent-3-en-1-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047214
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110039766
2-[[(cyclopentylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038646

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 110040345) is tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CN(C)C(=O)C/N=C(/NC1CCCCC1)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CSYQBIFTIIJTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O3/c1-23(2,3)31-22(30)28-18-11-12-19(28)14-17(13-18)26-21(24-15-20(29)27(4)5)25-16-9-7-6-8-10-16/h16-19H,6-15H2,1-5H3,(H2,24,25,26).
What are the key properties of tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 435.61 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 110040345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).