1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

C19H32IN5 — CID 110979967

IUPAC1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1ccc(CN2CCN(CC)CC2)cc1.I
InChIInChI=1S/C19H31N5.HI/c1-4-10-21-19(20-3)22-15-17-6-8-18(9-7-17)16-24-13-11-23(5-2)12-14-24;/h4,6-9H,1,5,10-16H2,2-3H3,(H2,20,21,22);1H
InChIKeySVTBTCNCSBVEEN-UHFFFAOYSA-N
MW457.40 g/mol
LogP2.29
Rot. Bonds7

About 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110979967) has the molecular formula C19H32IN5 and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID110979967
Molecular FormulaC19H32IN5
Molecular Weight457.40 g/mol
Exact Mass457.17
IUPAC Name1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1ccc(CN2CCN(CC)CC2)cc1.I
InChIInChI=1S/C19H31N5.HI/c1-4-10-21-19(20-3)22-15-17-6-8-18(9-7-17)16-24-13-11-23(5-2)12-14-24;/h4,6-9H,1,5,10-16H2,2-3H3,(H2,20,21,22);1H
InChIKeySVTBTCNCSBVEEN-UHFFFAOYSA-N
XLogP2.29
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 52.29
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2,3-dimethylguanidine
CID 110915941
2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
CID 110979551
1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981419
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394466
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394467
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411430
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350361
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111653539
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786902
1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111718781
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136601
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704796

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 110979967) is 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCc1ccc(CN2CCN(CC)CC2)cc1.I.
What is the InChIKey of 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is SVTBTCNCSBVEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5.HI/c1-4-10-21-19(20-3)22-15-17-6-8-18(9-7-17)16-24-13-11-23(5-2)12-14-24;/h4,6-9H,1,5,10-16H2,2-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110979967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).