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

C24H37N5O3 — CID 110040331

IUPACtert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H37N5O3/c1-24(2,3)32-23(31)29-19-11-12-20(29)14-18(13-19)27-22(26-16-21(30)28(4)5)25-15-17-9-7-6-8-10-17/h6-10,18-20H,11-16H2,1-5H3,(H2,25,26,27)
InChIKeyKUMZZZHOWNXXLT-UHFFFAOYSA-N
MW443.59 g/mol
LogP2.74
Rot. Bonds5

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

tert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 110040331) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID110040331
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC Nametert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H37N5O3/c1-24(2,3)32-23(31)29-19-11-12-20(29)14-18(13-19)27-22(26-16-21(30)28(4)5)25-15-17-9-7-6-8-10-17/h6-10,18-20H,11-16H2,1-5H3,(H2,25,26,27)
InChIKeyKUMZZZHOWNXXLT-UHFFFAOYSA-N
XLogP2.74
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.74
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

2-[[N'-benzyl-N-(1-cyclopropylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038869
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 (4S)-3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 110048947
2-[(N'-benzyl-N-cyclopent-3-en-1-ylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110047174
tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate
CID 110040091
2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954255
2-[[N'-benzyl-N-(1-phenylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040270
2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111357395
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 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110040345
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 110040331) is tert-butyl 3-[[N'-benzyl-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'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CN(C)C(=O)CN/C(=N\Cc1ccccc1)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KUMZZZHOWNXXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3/c1-24(2,3)32-23(31)29-19-11-12-20(29)14-18(13-19)27-22(26-16-21(30)28(4)5)25-15-17-9-7-6-8-10-17/h6-10,18-20H,11-16H2,1-5H3,(H2,25,26,27).
What are the key properties of tert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 110040331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).