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

C20H35N5 — CID 111938119

IUPAC1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCN(C)CC1)NCc1ccc(C)cc1C
InChIInChI=1S/C20H35N5/c1-17-7-8-19(18(2)15-17)16-23-20(21-3)22-9-5-6-10-25-13-11-24(4)12-14-25/h7-8,15H,5-6,9-14,16H2,1-4H3,(H2,21,22,23)
InChIKeyDICHLBZREFIFDO-UHFFFAOYSA-N
MW345.54 g/mol
LogP2.00
Rot. Bonds7

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

1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111938119) has the molecular formula C20H35N5 and a molecular weight of 345.54 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID111938119
Molecular FormulaC20H35N5
Molecular Weight345.54 g/mol
Exact Mass345.29
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCN(C)CC1)NCc1ccc(C)cc1C
InChIInChI=1S/C20H35N5/c1-17-7-8-19(18(2)15-17)16-23-20(21-3)22-9-5-6-10-25-13-11-24(4)12-14-25/h7-8,15H,5-6,9-14,16H2,1-4H3,(H2,21,22,23)
InChIKeyDICHLBZREFIFDO-UHFFFAOYSA-N
XLogP2.00
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.54
LogP ≤ 52.00
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-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111937575
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530980
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111938023
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111173966
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243473
1-[(2,4-dimethylphenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111278859
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111937787
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-(3-propan-2-yloxypropyl)guanidine
CID 111246643
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344413
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111197632
tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886390

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111938119) is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine is C/N=C(\NCCCCN1CCN(C)CC1)NCc1ccc(C)cc1C.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is DICHLBZREFIFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5/c1-17-7-8-19(18(2)15-17)16-23-20(21-3)22-9-5-6-10-25-13-11-24(4)12-14-25/h7-8,15H,5-6,9-14,16H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 345.54 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111938119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).