1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C17H35IN4O — CID 119130004

IUPAC1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCO1)NCC1(N(C)C)CCCCCC1.I
InChIInChI=1S/C17H34N4O.HI/c1-18-16(19-13-15-9-8-12-22-15)20-14-17(21(2)3)10-6-4-5-7-11-17;/h15H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyLMDLZGRZEADLMW-UHFFFAOYSA-N
MW438.40 g/mol
LogP2.60
Rot. Bonds5

About 1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 119130004) has the molecular formula C17H35IN4O and a molecular weight of 438.40 g/mol. Its IUPAC name is 1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID119130004
Molecular FormulaC17H35IN4O
Molecular Weight438.40 g/mol
Exact Mass438.19
IUPAC Name1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCO1)NCC1(N(C)C)CCCCCC1.I
InChIInChI=1S/C17H34N4O.HI/c1-18-16(19-13-15-9-8-12-22-15)20-14-17(21(2)3)10-6-4-5-7-11-17;/h15H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyLMDLZGRZEADLMW-UHFFFAOYSA-N
XLogP2.60
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
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-[[1-(dimethylamino)cyclohexyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 119130023
N,N-dimethyl-1-[[[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 119140421
2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111136527
1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138367
1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 119149200
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139408
1-cyclobutyl-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119146298
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139738
1-cyclohexyl-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111779186
1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139852
1-(cyclobutylmethyl)-2-methyl-3-(oxan-2-ylmethyl)guanidine
CID 119151375
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138219

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 119130004) is 1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCC1CCCO1)NCC1(N(C)C)CCCCCC1.I.
What is the InChIKey of 1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LMDLZGRZEADLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O.HI/c1-18-16(19-13-15-9-8-12-22-15)20-14-17(21(2)3)10-6-4-5-7-11-17;/h15H,4-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 438.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119130004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).