1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine

C18H30ClN5 — CID 111173966

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCN(C)CC1)NCc1ccccc1Cl
InChIInChI=1S/C18H30ClN5/c1-20-18(22-15-16-7-3-4-8-17(16)19)21-9-5-6-10-24-13-11-23(2)12-14-24/h3-4,7-8H,5-6,9-15H2,1-2H3,(H2,20,21,22)
InChIKeyIVEJZBMXSOZTEV-UHFFFAOYSA-N
MW351.93 g/mol
LogP2.03
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine

1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111173966) has the molecular formula C18H30ClN5 and a molecular weight of 351.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID111173966
Molecular FormulaC18H30ClN5
Molecular Weight351.93 g/mol
Exact Mass351.22
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCN(C)CC1)NCc1ccccc1Cl
InChIInChI=1S/C18H30ClN5/c1-20-18(22-15-16-7-3-4-8-17(16)19)21-9-5-6-10-24-13-11-23(2)12-14-24/h3-4,7-8H,5-6,9-15H2,1-2H3,(H2,20,21,22)
InChIKeyIVEJZBMXSOZTEV-UHFFFAOYSA-N
XLogP2.03
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.93
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111882832
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111173967
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111197632
methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111175263
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111197497
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111938119
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111215911
1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266646
1-[(2-chlorophenyl)methyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111567394
1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111881099
2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847619

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111173966) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine is C/N=C(\NCCCCN1CCN(C)CC1)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is IVEJZBMXSOZTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN5/c1-20-18(22-15-16-7-3-4-8-17(16)19)21-9-5-6-10-24-13-11-23(2)12-14-24/h3-4,7-8H,5-6,9-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 351.93 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111173966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).