1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

C20H37IN6 — CID 111049027

IUPAC1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1ccnc(N2CCN(C)CC2)c1.I
InChIInChI=1S/C20H36N6.HI/c1-16(2)6-5-7-17(3)24-20(21)23-15-18-8-9-22-19(14-18)26-12-10-25(4)11-13-26;/h8-9,14,16-17H,5-7,10-13,15H2,1-4H3,(H3,21,23,24);1H
InChIKeyRWMBMPWAHYVVER-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.07
Rot. Bonds8

About 1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111049027) has the molecular formula C20H37IN6 and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111049027
Molecular FormulaC20H37IN6
Molecular Weight488.46 g/mol
Exact Mass488.21
IUPAC Name1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1ccnc(N2CCN(C)CC2)c1.I
InChIInChI=1S/C20H36N6.HI/c1-16(2)6-5-7-17(3)24-20(21)23-15-18-8-9-22-19(14-18)26-12-10-25(4)11-13-26;/h8-9,14,16-17H,5-7,10-13,15H2,1-4H3,(H3,21,23,24);1H
InChIKeyRWMBMPWAHYVVER-UHFFFAOYSA-N
XLogP3.07
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(6-methylheptan-2-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041209
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-propan-2-ylguanidine
CID 111049026
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111805477
1-hexyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111049024
2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111041582
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111049009
1-(4-butan-2-ylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111048998
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine
CID 111049010
1-(3-ethoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111049036
1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111048994
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111049069
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111049029

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111049027) is 1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is CC(C)CCCC(C)N/C(N)=N/Cc1ccnc(N2CCN(C)CC2)c1.I.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is RWMBMPWAHYVVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6.HI/c1-16(2)6-5-7-17(3)24-20(21)23-15-18-8-9-22-19(14-18)26-12-10-25(4)11-13-26;/h8-9,14,16-17H,5-7,10-13,15H2,1-4H3,(H3,21,23,24);1H.
What are the key properties of 1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?
1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111049027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).