1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide

C19H33IN6 — CID 109497024

IUPAC1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1cccnc1N1CCN(C)CC1.I
InChIInChI=1S/C19H32N6.HI/c1-5-6-7-11-24(4)19(20-2)22-16-17-9-8-10-21-18(17)25-14-12-23(3)13-15-25;/h5,8-10H,1,6-7,11-16H2,2-4H3,(H,20,22);1H
InChIKeyQRTDREXLBJLASF-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.42
Rot. Bonds7

About 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide

1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497024) has the molecular formula C19H33IN6 and a molecular weight of 472.42 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497024
Molecular FormulaC19H33IN6
Molecular Weight472.42 g/mol
Exact Mass472.18
IUPAC Name1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1cccnc1N1CCN(C)CC1.I
InChIInChI=1S/C19H32N6.HI/c1-5-6-7-11-24(4)19(20-2)22-16-17-9-8-10-21-18(17)25-14-12-23(3)13-15-25;/h5,8-10H,1,6-7,11-16H2,2-4H3,(H,20,22);1H
InChIKeyQRTDREXLBJLASF-UHFFFAOYSA-N
XLogP2.42
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111288684
1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109499481
1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 109499209
1,2-dimethyl-3-[(2-morpholin-4-ylphenyl)methyl]-1-pent-4-enylguanidine
CID 109499360
1,2-dimethyl-1-pent-4-enyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109497734
3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496673
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497476
1-hept-6-enyl-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109484528
3-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496327
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496471
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide (CID 109497024) is 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCc1cccnc1N1CCN(C)CC1.I.
What is the InChIKey of 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is QRTDREXLBJLASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6.HI/c1-5-6-7-11-24(4)19(20-2)22-16-17-9-8-10-21-18(17)25-14-12-23(3)13-15-25;/h5,8-10H,1,6-7,11-16H2,2-4H3,(H,20,22);1H.
What are the key properties of 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide?
1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).