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

C18H32IN5O — CID 111160359

IUPAC1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1cccnc1N1CCOCC1)NCC.I
InChIInChI=1S/C18H31N5O.HI/c1-4-6-10-22(3)18(19-5-2)21-15-16-8-7-9-20-17(16)23-11-13-24-14-12-23;/h7-9H,4-6,10-15H2,1-3H3,(H,19,21);1H
InChIKeyZDLHRLKIIYVRCN-UHFFFAOYSA-N
MW461.39 g/mol
LogP2.73
Rot. Bonds7

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

1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111160359) has the molecular formula C18H32IN5O and a molecular weight of 461.39 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111160359
Molecular FormulaC18H32IN5O
Molecular Weight461.39 g/mol
Exact Mass461.17
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1cccnc1N1CCOCC1)NCC.I
InChIInChI=1S/C18H31N5O.HI/c1-4-6-10-22(3)18(19-5-2)21-15-16-8-7-9-20-17(16)23-11-13-24-14-12-23;/h7-9H,4-6,10-15H2,1-3H3,(H,19,21);1H
InChIKeyZDLHRLKIIYVRCN-UHFFFAOYSA-N
XLogP2.73
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
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

3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111289599
3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300022
1-butyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050837
N-ethyl-4-methyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111211434
N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983384
1-ethyl-3-(3-methoxypropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110973248
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111306517
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111271256
(3R)-N-ethyl-3-hydroxy-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111551106
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473798
3-ethyl-1-methyl-2-[(2-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273553
1-(3-ethoxypropyl)-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111224089

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111160359) is 1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is CCCCN(C)/C(=N/Cc1cccnc1N1CCOCC1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is ZDLHRLKIIYVRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O.HI/c1-4-6-10-22(3)18(19-5-2)21-15-16-8-7-9-20-17(16)23-11-13-24-14-12-23;/h7-9H,4-6,10-15H2,1-3H3,(H,19,21);1H.
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111160359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).