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

C17H38IN5O — CID 111369620

IUPAC1-[2-(diethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESCCN(CC)CCN/C(=N\C)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C17H37N5O.HI/c1-6-21(7-2)9-8-19-17(18-5)20-12-16-14-22(10-11-23-16)13-15(3)4;/h15-16H,6-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyBJRBPLPGFQRTJB-UHFFFAOYSA-N
MW455.43 g/mol
LogP1.47
Rot. Bonds9

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

1-[2-(diethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111369620) has the molecular formula C17H38IN5O and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
PubChem CID111369620
Molecular FormulaC17H38IN5O
Molecular Weight455.43 g/mol
Exact Mass455.21
IUPAC Name1-[2-(diethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESCCN(CC)CCN/C(=N\C)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C17H37N5O.HI/c1-6-21(7-2)9-8-19-17(18-5)20-12-16-14-22(10-11-23-16)13-15(3)4;/h15-16H,6-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyBJRBPLPGFQRTJB-UHFFFAOYSA-N
XLogP1.47
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-(4-methylpentyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369605
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369903
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369016
1-(2-ethylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369441
1-(cyclopropylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368833
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111786140
1-(3-butoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111239822
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111650846
methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111368840
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111573590
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111324994
1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111967730

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111369620) is 1-[2-(diethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is CCN(CC)CCN/C(=N\C)NCC1CN(CC(C)C)CCO1.I.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is BJRBPLPGFQRTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O.HI/c1-6-21(7-2)9-8-19-17(18-5)20-12-16-14-22(10-11-23-16)13-15(3)4;/h15-16H,6-14H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(diethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
1-[2-(diethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 455.43 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111369620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).