3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide

C20H37IN4O2 — CID 119162285

IUPAC3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
SMILESC/N=C(\NC1CCCC(C(=O)NC(C)C)C1)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C20H36N4O2.HI/c1-12(2)22-18(25)13-7-6-8-14(11-13)23-19(21-5)24-16-15-9-10-26-17(15)20(16,3)4;/h12-17H,6-11H2,1-5H3,(H,22,25)(H2,21,23,24);1H
InChIKeyXVSNREKKVIGKRR-UHFFFAOYSA-N
MW492.45 g/mol
LogP2.67
Rot. Bonds4

About 3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide

3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide (PubChem CID 119162285) has the molecular formula C20H37IN4O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
PubChem CID119162285
Molecular FormulaC20H37IN4O2
Molecular Weight492.45 g/mol
Exact Mass492.20
IUPAC Name3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
SMILESC/N=C(\NC1CCCC(C(=O)NC(C)C)C1)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C20H36N4O2.HI/c1-12(2)22-18(25)13-7-6-8-14(11-13)23-19(21-5)24-16-15-9-10-26-17(15)20(16,3)4;/h12-17H,6-11H2,1-5H3,(H,22,25)(H2,21,23,24);1H
InChIKeyXVSNREKKVIGKRR-UHFFFAOYSA-N
XLogP2.67
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111755941
1-cyclopentyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119145712
1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide
CID 119145817
1-(cyclobutylmethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119162955
1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119155564
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111755885
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111755990
1-(1-cyclopentylpyrrolidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine
CID 119162346
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109437846
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 119145751
1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119161051
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide
CID 119162299

Frequently Asked Questions

What is the IUPAC name of 3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide?
The IUPAC name of 3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide (CID 119162285) is 3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide.
What is the SMILES notation for 3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide?
The canonical SMILES for 3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide is C/N=C(\NC1CCCC(C(=O)NC(C)C)C1)NC1C2CCOC2C1(C)C.I.
What is the InChIKey of 3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide?
The InChIKey is XVSNREKKVIGKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2.HI/c1-12(2)22-18(25)13-7-6-8-14(11-13)23-19(21-5)24-16-15-9-10-26-17(15)20(16,3)4;/h12-17H,6-11H2,1-5H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of 3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide?
3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide has a molecular weight of 492.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide is sourced from PubChem (CID 119162285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).