1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide

C18H39IN4O — CID 111195537

IUPAC1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCCCN1CCOCC1)NCC.I
InChIInChI=1S/C18H38N4O.HI/c1-4-6-7-10-17(3)21-18(19-5-2)20-11-8-9-12-22-13-15-23-16-14-22;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyWJCKRYMAEDESLL-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.24
Rot. Bonds11

About 1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide

1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111195537) has the molecular formula C18H39IN4O and a molecular weight of 454.44 g/mol. Its IUPAC name is 1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111195537
Molecular FormulaC18H39IN4O
Molecular Weight454.44 g/mol
Exact Mass454.22
IUPAC Name1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCCCN1CCOCC1)NCC.I
InChIInChI=1S/C18H38N4O.HI/c1-4-6-7-10-17(3)21-18(19-5-2)20-11-8-9-12-22-13-15-23-16-14-22;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyWJCKRYMAEDESLL-UHFFFAOYSA-N
XLogP3.24
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
CID 111212512
1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111212381
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487
1-ethyl-3-heptan-2-yl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111195780
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204169
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
1-ethyl-3-(2-methoxyethyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 110939993
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127269
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110998255
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187649
1-ethyl-3-(2-methoxyethyl)-2-(4-morpholin-4-ylbutyl)guanidine
CID 110939994
1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782949

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111195537) is 1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide is CCCCCC(C)N/C(=N/CCCCN1CCOCC1)NCC.I.
What is the InChIKey of 1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is WJCKRYMAEDESLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O.HI/c1-4-6-7-10-17(3)21-18(19-5-2)20-11-8-9-12-22-13-15-23-16-14-22;/h17H,4-16H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 454.44 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111195537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).