2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide

C17H30IN5 — CID 75532336

IUPAC2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
SMILESC/N=C(\N)NCCCCN1CCN(c2cccc(C)c2)CC1.I
InChIInChI=1S/C17H29N5.HI/c1-15-6-5-7-16(14-15)22-12-10-21(11-13-22)9-4-3-8-20-17(18)19-2;/h5-7,14H,3-4,8-13H2,1-2H3,(H3,18,19,20);1H
InChIKeySSUQLPWQKSHVIC-UHFFFAOYSA-N
MW431.37 g/mol
LogP2.05
Rot. Bonds6

About 2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide

2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide (PubChem CID 75532336) has the molecular formula C17H30IN5 and a molecular weight of 431.37 g/mol. Its IUPAC name is 2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
PubChem CID75532336
Molecular FormulaC17H30IN5
Molecular Weight431.37 g/mol
Exact Mass431.15
IUPAC Name2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
SMILESC/N=C(\N)NCCCCN1CCN(c2cccc(C)c2)CC1.I
InChIInChI=1S/C17H29N5.HI/c1-15-6-5-7-16(14-15)22-12-10-21(11-13-22)9-4-3-8-20-17(18)19-2;/h5-7,14H,3-4,8-13H2,1-2H3,(H3,18,19,20);1H
InChIKeySSUQLPWQKSHVIC-UHFFFAOYSA-N
XLogP2.05
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 52.05
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111062236
1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111944316
1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111895104
2-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
CID 110930670
1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111868224
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343710
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111406641
1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide
CID 55671400
1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 110965389
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
2-methyl-N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylamino]-3-oxopropyl]cyclopropane-1-carboxamide
CID 55662153

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide (CID 75532336) is 2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide is C/N=C(\N)NCCCCN1CCN(c2cccc(C)c2)CC1.I.
What is the InChIKey of 2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?
The InChIKey is SSUQLPWQKSHVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5.HI/c1-15-6-5-7-16(14-15)22-12-10-21(11-13-22)9-4-3-8-20-17(18)19-2;/h5-7,14H,3-4,8-13H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide has a molecular weight of 431.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide is sourced from PubChem (CID 75532336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).