1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C16H31IN6 — CID 111951980

IUPAC1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1c(C)nn(C)c1C)NCC(C1CC1)N(C)C.I
InChIInChI=1S/C16H30N6.HI/c1-11-14(12(2)22(6)20-11)9-18-16(17-3)19-10-15(21(4)5)13-7-8-13;/h13,15H,7-10H2,1-6H3,(H2,17,18,19);1H
InChIKeyGTKHCAXEFUDDGQ-UHFFFAOYSA-N
MW434.37 g/mol
LogP1.66
Rot. Bonds6

About 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951980) has the molecular formula C16H31IN6 and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111951980
Molecular FormulaC16H31IN6
Molecular Weight434.37 g/mol
Exact Mass434.17
IUPAC Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1c(C)nn(C)c1C)NCC(C1CC1)N(C)C.I
InChIInChI=1S/C16H30N6.HI/c1-11-14(12(2)22(6)20-11)9-18-16(17-3)19-10-15(21(4)5)13-7-8-13;/h13,15H,7-10H2,1-6H3,(H2,17,18,19);1H
InChIKeyGTKHCAXEFUDDGQ-UHFFFAOYSA-N
XLogP1.66
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 51.66
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

2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119159066
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109429562
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950637
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952872
2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782738
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111786688
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952933
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359913
2-methyl-1-prop-2-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111548629
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952594
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109482815
1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119153048

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951980) is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1c(C)nn(C)c1C)NCC(C1CC1)N(C)C.I.
What is the InChIKey of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is GTKHCAXEFUDDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6.HI/c1-11-14(12(2)22(6)20-11)9-18-16(17-3)19-10-15(21(4)5)13-7-8-13;/h13,15H,7-10H2,1-6H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).