1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

C19H39IN6 — CID 109401848

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N/C)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C19H38N6.HI/c1-9-17-16(18(10-2)24(8)23-17)13-22-19(20-7)21-11-12-25(14(3)4)15(5)6;/h14-15H,9-13H2,1-8H3,(H2,20,21,22);1H
InChIKeyNMEUYWAEPFOSSU-UHFFFAOYSA-N
MW478.47 g/mol
LogP2.95
Rot. Bonds9

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109401848) has the molecular formula C19H39IN6 and a molecular weight of 478.47 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID109401848
Molecular FormulaC19H39IN6
Molecular Weight478.47 g/mol
Exact Mass478.23
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N/C)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C19H38N6.HI/c1-9-17-16(18(10-2)24(8)23-17)13-22-19(20-7)21-11-12-25(14(3)4)15(5)6;/h14-15H,9-13H2,1-8H3,(H2,20,21,22);1H
InChIKeyNMEUYWAEPFOSSU-UHFFFAOYSA-N
XLogP2.95
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 52.95
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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 109402597
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 109401154
1-[2-(diethylamino)-2-phenylethyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109401020
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 109401155
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 109394455
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109401742
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109407217
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109402720
1-[(2-chlorophenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109401386
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 109403328
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 109401495
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 75432598

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 109401848) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N/C)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is NMEUYWAEPFOSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6.HI/c1-9-17-16(18(10-2)24(8)23-17)13-22-19(20-7)21-11-12-25(14(3)4)15(5)6;/h14-15H,9-13H2,1-8H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 478.47 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109401848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).