1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C16H36IN5 — CID 111017664

IUPAC1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCN(C)CC)NCC)CC1.I
InChIInChI=1S/C16H35N5.HI/c1-5-11-21-12-8-15(9-13-21)19-16(17-6-2)18-10-14-20(4)7-3;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyGXMJTZQLXOBWEB-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.99
Rot. Bonds8

About 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111017664) has the molecular formula C16H36IN5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111017664
Molecular FormulaC16H36IN5
Molecular Weight425.40 g/mol
Exact Mass425.20
IUPAC Name1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCN(C)CC)NCC)CC1.I
InChIInChI=1S/C16H35N5.HI/c1-5-11-21-12-8-15(9-13-21)19-16(17-6-2)18-10-14-20(4)7-3;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyGXMJTZQLXOBWEB-UHFFFAOYSA-N
XLogP1.99
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.99
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

1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111257032
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019039
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111257033
2-[4-(diethylamino)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017571
1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017649
2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111827184
1-ethyl-2-(3-methylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018419
1-ethyl-2-(3-methoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018414
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019470
2-(2-butoxyethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019880
1-ethyl-2-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791550
2-[2-[butyl(methyl)amino]ethyl]-1-cyclopropyl-3-ethylguanidine
CID 111549121

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111017664) is 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/CCN(C)CC)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is GXMJTZQLXOBWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5.HI/c1-5-11-21-12-8-15(9-13-21)19-16(17-6-2)18-10-14-20(4)7-3;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 425.40 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111017664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).