1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C18H32IN5 — CID 110915049

IUPAC1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCNC(=NCc1ccc(CN2CCN(C)CC2)cc1)NCC.I
InChIInChI=1S/C18H31N5.HI/c1-4-19-18(20-5-2)21-14-16-6-8-17(9-7-16)15-23-12-10-22(3)11-13-23;/h6-9H,4-5,10-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyHYLIKBIRXVLDIU-UHFFFAOYSA-N
MW445.39 g/mol
LogP2.13
Rot. Bonds6

About 1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110915049) has the molecular formula C18H32IN5 and a molecular weight of 445.39 g/mol. Its IUPAC name is 1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID110915049
Molecular FormulaC18H32IN5
Molecular Weight445.39 g/mol
Exact Mass445.17
IUPAC Name1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCNC(=NCc1ccc(CN2CCN(C)CC2)cc1)NCC.I
InChIInChI=1S/C18H31N5.HI/c1-4-19-18(20-5-2)21-14-16-6-8-17(9-7-16)15-23-12-10-22(3)11-13-23;/h6-9H,4-5,10-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyHYLIKBIRXVLDIU-UHFFFAOYSA-N
XLogP2.13
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 52.13
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-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111226222
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929052
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111229337
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine
CID 111130008
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111711156
1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111239313
1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 110938988
N-tert-butyl-2-[[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111383163
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111902198
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929886
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704578
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111395079

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 110915049) is 1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCNC(=NCc1ccc(CN2CCN(C)CC2)cc1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HYLIKBIRXVLDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5.HI/c1-4-19-18(20-5-2)21-14-16-6-8-17(9-7-16)15-23-12-10-22(3)11-13-23;/h6-9H,4-5,10-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 445.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110915049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).