2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C19H33ClIN5 — CID 111131239

IUPAC2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC(C)CN1CCN(C)CC1.I
InChIInChI=1S/C19H32ClN5.HI/c1-4-21-19(23-14-17-5-7-18(20)8-6-17)22-13-16(2)15-25-11-9-24(3)10-12-25;/h5-8,16H,4,9-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyALHOUKHDHQZGAX-UHFFFAOYSA-N
MW493.87 g/mol
LogP2.90
Rot. Bonds7

About 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111131239) has the molecular formula C19H33ClIN5 and a molecular weight of 493.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111131239
Molecular FormulaC19H33ClIN5
Molecular Weight493.87 g/mol
Exact Mass493.15
IUPAC Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC(C)CN1CCN(C)CC1.I
InChIInChI=1S/C19H32ClN5.HI/c1-4-21-19(23-14-17-5-7-18(20)8-6-17)22-13-16(2)15-25-11-9-24(3)10-12-25;/h5-8,16H,4,9-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyALHOUKHDHQZGAX-UHFFFAOYSA-N
XLogP2.90
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.87
LogP ≤ 52.90
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-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245042
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111177213
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393651
2-benzyl-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110954639
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111709088
1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915049
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259953
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956046
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876652
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640221
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111175681
2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111835525

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111131239) is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1)NCC(C)CN1CCN(C)CC1.I.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is ALHOUKHDHQZGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN5.HI/c1-4-21-19(23-14-17-5-7-18(20)8-6-17)22-13-16(2)15-25-11-9-24(3)10-12-25;/h5-8,16H,4,9-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 493.87 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111131239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).