4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide

C22H40IN3O2 — CID 119163102

IUPAC4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1C2CCCOC2C1(C)C)N1CCC(OCC2CCCC2)CC1.I
InChIInChI=1S/C22H39N3O2.HI/c1-22(2)19(18-9-6-14-26-20(18)22)24-21(23-3)25-12-10-17(11-13-25)27-15-16-7-4-5-8-16;/h16-20H,4-15H2,1-3H3,(H,23,24);1H
InChIKeyBNOVLHXGNZGZLH-UHFFFAOYSA-N
MW505.49 g/mol
LogP4.05
Rot. Bonds4

About 4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide

4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 119163102) has the molecular formula C22H40IN3O2 and a molecular weight of 505.49 g/mol. Its IUPAC name is 4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID119163102
Molecular FormulaC22H40IN3O2
Molecular Weight505.49 g/mol
Exact Mass505.22
IUPAC Name4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1C2CCCOC2C1(C)C)N1CCC(OCC2CCCC2)CC1.I
InChIInChI=1S/C22H39N3O2.HI/c1-22(2)19(18-9-6-14-26-20(18)22)24-21(23-3)25-12-10-17(11-13-25)27-15-16-7-4-5-8-16;/h16-20H,4-15H2,1-3H3,(H,23,24);1H
InChIKeyBNOVLHXGNZGZLH-UHFFFAOYSA-N
XLogP4.05
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
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

ethyl 1-[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119161217
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119162117
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119162471
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443828
methyl 1-[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 119161277
4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119162770
4-(cyclopentylmethoxy)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 119156715
1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide
CID 119145817
1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119161051
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 119145751
1-cyclopentyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119145712
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 119162692

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide (CID 119163102) is 4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide is C/N=C(/NC1C2CCCOC2C1(C)C)N1CCC(OCC2CCCC2)CC1.I.
What is the InChIKey of 4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is BNOVLHXGNZGZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2.HI/c1-22(2)19(18-9-6-14-26-20(18)22)24-21(23-3)25-12-10-17(11-13-25)27-15-16-7-4-5-8-16;/h16-20H,4-15H2,1-3H3,(H,23,24);1H.
What are the key properties of 4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide?
4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 505.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119163102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).