2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide

C17H31IN4O — CID 111989008

IUPAC2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)N(C)Cc1ccccc1)NCCO.I
InChIInChI=1S/C17H30N4O.HI/c1-4-18-17(20-12-13-22)19-11-10-15(2)21(3)14-16-8-6-5-7-9-16;/h5-9,15,22H,4,10-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyMLFXRARSDBFXAV-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.06
Rot. Bonds9

About 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide

2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide (PubChem CID 111989008) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide
PubChem CID111989008
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)N(C)Cc1ccccc1)NCCO.I
InChIInChI=1S/C17H30N4O.HI/c1-4-18-17(20-12-13-22)19-11-10-15(2)21(3)14-16-8-6-5-7-9-16;/h5-9,15,22H,4,10-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyMLFXRARSDBFXAV-UHFFFAOYSA-N
XLogP2.06
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.06
H-Bond Donors ≤ 53
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

N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111719165
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111719881
3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111719405
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine
CID 136926221
2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide
CID 111600361
N-[4-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111719576
1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111719691
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111719421
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111719896
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine
CID 111719144
N-benzyl-3-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 110978436
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111719184

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide (CID 111989008) is 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide is CCN/C(=N\CCC(C)N(C)Cc1ccccc1)NCCO.I.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide?
The InChIKey is MLFXRARSDBFXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-4-18-17(20-12-13-22)19-11-10-15(2)21(3)14-16-8-6-5-7-9-16;/h5-9,15,22H,4,10-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide?
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111989008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).