1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C16H29IN6 — CID 111955464

IUPAC1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(CC1CC1)C1CC1)NCc1ccnn1C.I
InChIInChI=1S/C16H28N6.HI/c1-17-16(19-11-15-7-8-20-21(15)2)18-9-10-22(14-5-6-14)12-13-3-4-13;/h7-8,13-14H,3-6,9-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyCSEAQRUKIMVTNM-UHFFFAOYSA-N
MW432.35 g/mol
LogP1.58
Rot. Bonds8

About 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111955464) has the molecular formula C16H29IN6 and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111955464
Molecular FormulaC16H29IN6
Molecular Weight432.35 g/mol
Exact Mass432.15
IUPAC Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(CC1CC1)C1CC1)NCc1ccnn1C.I
InChIInChI=1S/C16H28N6.HI/c1-17-16(19-11-15-7-8-20-21(15)2)18-9-10-22(14-5-6-14)12-13-3-4-13;/h7-8,13-14H,3-6,9-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyCSEAQRUKIMVTNM-UHFFFAOYSA-N
XLogP1.58
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 51.58
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-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956464
1-(2-cyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111604969
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970488
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111392749
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374642
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374643
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215654
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955772
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590734
1-(2,2-dicyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111691019
1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954152

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111955464) is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCN(CC1CC1)C1CC1)NCc1ccnn1C.I.
What is the InChIKey of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CSEAQRUKIMVTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6.HI/c1-17-16(19-11-15-7-8-20-21(15)2)18-9-10-22(14-5-6-14)12-13-3-4-13;/h7-8,13-14H,3-6,9-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111955464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).