1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

C18H34IN5 — CID 109401854

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccncc1C)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C18H33N5.HI/c1-14(2)23(15(3)4)12-11-22-18(19-6)21-10-8-17-7-9-20-13-16(17)5;/h7,9,13-15H,8,10-12H2,1-6H3,(H2,19,21,22);1H
InChIKeyAQRMTQLYCSECSM-UHFFFAOYSA-N
MW447.41 g/mol
LogP2.83
Rot. Bonds8

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109401854) has the molecular formula C18H34IN5 and a molecular weight of 447.41 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID109401854
Molecular FormulaC18H34IN5
Molecular Weight447.41 g/mol
Exact Mass447.19
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccncc1C)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C18H33N5.HI/c1-14(2)23(15(3)4)12-11-22-18(19-6)21-10-8-17-7-9-20-13-16(17)5;/h7,9,13-15H,8,10-12H2,1-6H3,(H2,19,21,22);1H
InChIKeyAQRMTQLYCSECSM-UHFFFAOYSA-N
XLogP2.83
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111248196
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109403273
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109402744
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406838
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109404606
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111836978
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109401952
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109403893
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402565
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404461
1-cyclohexyl-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109400690
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109431136

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109401854) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccncc1C)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is AQRMTQLYCSECSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5.HI/c1-14(2)23(15(3)4)12-11-22-18(19-6)21-10-8-17-7-9-20-13-16(17)5;/h7,9,13-15H,8,10-12H2,1-6H3,(H2,19,21,22);1H.
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 447.41 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109401854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).