1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C12H27IN4 — CID 111096369

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCN(C)C(C)CC.I
InChIInChI=1S/C12H26N4.HI/c1-6-11(4)16(5)8-7-14-12(13)15-9-10(2)3;/h11H,2,6-9H2,1,3-5H3,(H3,13,14,15);1H
InChIKeyOZPVEDACLFQSMC-UHFFFAOYSA-N
MW354.28 g/mol
LogP1.82
Rot. Bonds7

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111096369) has the molecular formula C12H27IN4 and a molecular weight of 354.28 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111096369
Molecular FormulaC12H27IN4
Molecular Weight354.28 g/mol
Exact Mass354.13
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCN(C)C(C)CC.I
InChIInChI=1S/C12H26N4.HI/c1-6-11(4)16(5)8-7-14-12(13)15-9-10(2)3;/h11H,2,6-9H2,1,3-5H3,(H3,13,14,15);1H
InChIKeyOZPVEDACLFQSMC-UHFFFAOYSA-N
XLogP1.82
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-Methylprop-2-enyl)-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111803219
1-[4-Methyl-1-(3-methylbut-2-enyl)-4,5-dihydroimidazol-2-yl]piperazine
CID 91388993
6-methyl-5-N-(2-methylprop-2-enyl)-1,4-dihydropyrimidine-2,4,5-triamine
CID 163970964
2-[2-(4-Methylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide
CID 75482091
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-methylprop-2-enyl)guanidine
CID 100673187
1-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-2,3-dimethylguanidine;hydroiodide
CID 110919769
1-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-2,3-dimethylguanidine
CID 110919770
1-Butan-2-yl-2-[2-(diethylamino)propyl]guanidine;hydroiodide
CID 110919953
2-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-1-prop-2-enylguanidine;hydroiodide
CID 110925216
2-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-1-prop-2-enylguanidine
CID 110925217
2-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-1-cyclopropylguanidine;hydroiodide
CID 110925220
2-[2-(4-Ethylpiperazin-1-yl)propyl]-1-prop-2-enylguanidine;hydroiodide
CID 110927121

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111096369) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCN(C)C(C)CC.I.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is OZPVEDACLFQSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4.HI/c1-6-11(4)16(5)8-7-14-12(13)15-9-10(2)3;/h11H,2,6-9H2,1,3-5H3,(H3,13,14,15);1H.
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 354.28 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111096369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).