2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C18H30IN5 — CID 111047289

IUPAC2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(CN2CCN(C)CC2)cc1.I
InChIInChI=1S/C18H29N5.HI/c1-15(2)12-20-18(19)21-13-16-4-6-17(7-5-16)14-23-10-8-22(3)9-11-23;/h4-7H,1,8-14H2,2-3H3,(H3,19,20,21);1H
InChIKeyZNEVHCDWMPERRW-UHFFFAOYSA-N
MW443.38 g/mol
LogP2.03
Rot. Bonds6

About 2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111047289) has the molecular formula C18H30IN5 and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111047289
Molecular FormulaC18H30IN5
Molecular Weight443.38 g/mol
Exact Mass443.15
IUPAC Name2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(CN2CCN(C)CC2)cc1.I
InChIInChI=1S/C18H29N5.HI/c1-15(2)12-20-18(19)21-13-16-4-6-17(7-5-16)14-23-10-8-22(3)9-11-23;/h4-7H,1,8-14H2,2-3H3,(H3,19,20,21);1H
InChIKeyZNEVHCDWMPERRW-UHFFFAOYSA-N
XLogP2.03
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 52.03
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047218
1-cyclopropyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 110915054
1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 54731320
1-(3,5-dimethylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047229
1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915049
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036355
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048439
2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111084836
ethyl 4-[[N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111047265
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048537
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111045723
1-butyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036349

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111047289) is 2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/Cc1ccc(CN2CCN(C)CC2)cc1.I.
What is the InChIKey of 2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is ZNEVHCDWMPERRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5.HI/c1-15(2)12-20-18(19)21-13-16-4-6-17(7-5-16)14-23-10-8-22(3)9-11-23;/h4-7H,1,8-14H2,2-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 443.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111047289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).