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

C21H40IN5O3 — CID 110040334

IUPACtert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.I
InChIInChI=1S/C21H39N5O3.HI/c1-7-8-11-22-19(23-14-18(27)25(5)6)24-15-12-16-9-10-17(13-15)26(16)20(28)29-21(2,3)4;/h15-17H,7-14H2,1-6H3,(H2,22,23,24);1H
InChIKeyPONKPLJWBCYHQK-UHFFFAOYSA-N
MW537.49 g/mol
LogP2.96
Rot. Bonds6

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

tert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (PubChem CID 110040334) has the molecular formula C21H40IN5O3 and a molecular weight of 537.49 g/mol. Its IUPAC name is tert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
PubChem CID110040334
Molecular FormulaC21H40IN5O3
Molecular Weight537.49 g/mol
Exact Mass537.22
IUPAC Nametert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.I
InChIInChI=1S/C21H39N5O3.HI/c1-7-8-11-22-19(23-14-18(27)25(5)6)24-15-12-16-9-10-17(13-15)26(16)20(28)29-21(2,3)4;/h15-17H,7-14H2,1-6H3,(H2,22,23,24);1H
InChIKeyPONKPLJWBCYHQK-UHFFFAOYSA-N
XLogP2.96
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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;hydroiodide
CID 110040340
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-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110040345
2-[[butylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111019180
2-[[butylamino-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111365555
tert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110040331
2-[[(cyclohexylamino)-(pentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111128977
2-[[butylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042558
2-[[(3-butoxypropylamino)-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111841524
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110039766
2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042602
tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729427

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (CID 110040334) is tert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is CCCCN/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?
The InChIKey is PONKPLJWBCYHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O3.HI/c1-7-8-11-22-19(23-14-18(27)25(5)6)24-15-12-16-9-10-17(13-15)26(16)20(28)29-21(2,3)4;/h15-17H,7-14H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of tert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?
tert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is sourced from PubChem (CID 110040334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).