1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide

C18H33IN4O — CID 110939005

IUPAC1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCC1(N(C)C)CCCC(C)C1.I
InChIInChI=1S/C18H32N4O.HI/c1-5-19-17(20-13-16-9-7-11-23-16)21-14-18(22(3)4)10-6-8-15(2)12-18;/h7,9,11,15H,5-6,8,10,12-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyXQRWYNUPMBRJRQ-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.46
Rot. Bonds6

About 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide

1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110939005) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
PubChem CID110939005
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCC1(N(C)C)CCCC(C)C1.I
InChIInChI=1S/C18H32N4O.HI/c1-5-19-17(20-13-16-9-7-11-23-16)21-14-18(22(3)4)10-6-8-15(2)12-18;/h7,9,11,15H,5-6,8,10,12-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyXQRWYNUPMBRJRQ-UHFFFAOYSA-N
XLogP3.46
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.46
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

4-[[[[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874386
1-ethyl-2-(furan-2-ylmethyl)-3-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 110937349
1-ethyl-2-(furan-2-ylmethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111965367
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951967
1-ethyl-2-(furan-2-ylmethyl)-3-propan-2-ylguanidine;hydroiodide
CID 111126807
1-(2-cyclopropylethyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111604926
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938826
1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938600
1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110965775
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-propylguanidine
CID 111228683
1-ethyl-2-(furan-2-ylmethyl)-3-(3-methoxy-2,2,3-trimethylcyclobutyl)guanidine
CID 111756754

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide (CID 110939005) is 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccco1)NCC1(N(C)C)CCCC(C)C1.I.
What is the InChIKey of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is XQRWYNUPMBRJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-5-19-17(20-13-16-9-7-11-23-16)21-14-18(22(3)4)10-6-8-15(2)12-18;/h7,9,11,15H,5-6,8,10,12-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide?
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110939005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).