1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C16H31IN4S — CID 111258550

IUPAC1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCC(CC(C)C)N(C)C.I
InChIInChI=1S/C16H30N4S.HI/c1-6-17-16(19-12-15-8-7-9-21-15)18-11-14(20(4)5)10-13(2)3;/h7-9,13-14H,6,10-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyRVNVWNJFVXRWQY-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.40
Rot. Bonds8

About 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111258550) has the molecular formula C16H31IN4S and a molecular weight of 438.42 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111258550
Molecular FormulaC16H31IN4S
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCC(CC(C)C)N(C)C.I
InChIInChI=1S/C16H30N4S.HI/c1-6-17-16(19-12-15-8-7-9-21-15)18-11-14(20(4)5)10-13(2)3;/h7-9,13-14H,6,10-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyRVNVWNJFVXRWQY-UHFFFAOYSA-N
XLogP3.40
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.40
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-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258551
1-ethyl-3-(2-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111715514
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258653
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553459
1-ethyl-3-[2-(2-methoxyphenyl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257482
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180888
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377243
1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259976
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257440

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111258550) is 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NCC(CC(C)C)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is RVNVWNJFVXRWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S.HI/c1-6-17-16(19-12-15-8-7-9-21-15)18-11-14(20(4)5)10-13(2)3;/h7-9,13-14H,6,10-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 438.42 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111258550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).