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

C18H31ClIN5 — CID 111294150

IUPAC1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C)N1CCN(C)CC1)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C18H30ClN5.HI/c1-15(24-11-9-22(3)10-12-24)13-21-18(20-2)23(4)14-16-5-7-17(19)8-6-16;/h5-8,15H,9-14H2,1-4H3,(H,20,21);1H
InChIKeyGHFZHLVSTBBOQK-UHFFFAOYSA-N
MW479.84 g/mol
LogP2.60
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111294150) has the molecular formula C18H31ClIN5 and a molecular weight of 479.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111294150
Molecular FormulaC18H31ClIN5
Molecular Weight479.84 g/mol
Exact Mass479.13
IUPAC Name1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C)N1CCN(C)CC1)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C18H30ClN5.HI/c1-15(24-11-9-22(3)10-12-24)13-21-18(20-2)23(4)14-16-5-7-17(19)8-6-16;/h5-8,15H,9-14H2,1-4H3,(H,20,21);1H
InChIKeyGHFZHLVSTBBOQK-UHFFFAOYSA-N
XLogP2.60
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.84
LogP ≤ 52.60
H-Bond Donors ≤ 51
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-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111306394
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293311
1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299413
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111286219
3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299897
1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine
CID 111275099
1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424072
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293337
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111294108
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294188
N'-[(4-chlorophenyl)methyl]-N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]oxamide
CID 167938428
1-[(4-chlorophenyl)methyl]-3-(2-methoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111294068

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111294150) is 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCC(C)N1CCN(C)CC1)N(C)Cc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is GHFZHLVSTBBOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN5.HI/c1-15(24-11-9-22(3)10-12-24)13-21-18(20-2)23(4)14-16-5-7-17(19)8-6-16;/h5-8,15H,9-14H2,1-4H3,(H,20,21);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 479.84 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111294150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).