1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

C19H37IN4O — CID 111209741

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C19H36N4O.HI/c1-16(2)18(23-11-13-24-14-12-23)15-22-19(20-3)21-10-9-17-7-5-4-6-8-17;/h7,16,18H,4-6,8-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyPUJAGDGQTIQVHE-UHFFFAOYSA-N
MW464.44 g/mol
LogP3.02
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111209741) has the molecular formula C19H37IN4O and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111209741
Molecular FormulaC19H37IN4O
Molecular Weight464.44 g/mol
Exact Mass464.20
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C19H36N4O.HI/c1-16(2)18(23-11-13-24-14-12-23)15-22-19(20-3)21-10-9-17-7-5-4-6-8-17;/h7,16,18H,4-6,8-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyPUJAGDGQTIQVHE-UHFFFAOYSA-N
XLogP3.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.02
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111836159
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178396
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111209149
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111209379
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931554
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-propylguanidine
CID 111228645
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 109396385
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111863280
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111208993
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-pentylguanidine;hydroiodide
CID 111129208
1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931229

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111209741) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is C/N=C(\NCCC1=CCCCC1)NCC(C(C)C)N1CCOCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is PUJAGDGQTIQVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O.HI/c1-16(2)18(23-11-13-24-14-12-23)15-22-19(20-3)21-10-9-17-7-5-4-6-8-17;/h7,16,18H,4-6,8-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 464.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111209741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).