1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide

C15H22IN5 — CID 119154970

IUPAC1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ncccc1C)N(C)Cc1ccc[nH]1.I
InChIInChI=1S/C15H21N5.HI/c1-12-6-4-9-18-14(12)10-19-15(16-2)20(3)11-13-7-5-8-17-13;/h4-9,17H,10-11H2,1-3H3,(H,16,19);1H
InChIKeyHARFTANSVRFPBV-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.54
Rot. Bonds4

About 1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide

1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide (PubChem CID 119154970) has the molecular formula C15H22IN5 and a molecular weight of 399.28 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide
PubChem CID119154970
Molecular FormulaC15H22IN5
Molecular Weight399.28 g/mol
Exact Mass399.09
IUPAC Name1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ncccc1C)N(C)Cc1ccc[nH]1.I
InChIInChI=1S/C15H21N5.HI/c1-12-6-4-9-18-14(12)10-19-15(16-2)20(3)11-13-7-5-8-17-13;/h4-9,17H,10-11H2,1-3H3,(H,16,19);1H
InChIKeyHARFTANSVRFPBV-UHFFFAOYSA-N
XLogP2.54
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424450
3-[(1-hydroxycyclobutyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine
CID 119155989
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111286656
3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine
CID 119155099
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide
CID 119152520
1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)-3-(2-thiomorpholin-4-ylethyl)guanidine
CID 119153728
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111286620
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide
CID 119131411
3-(isoquinolin-1-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 91646285
1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111294464
3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 119132066
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119132067

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide (CID 119154970) is 1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ncccc1C)N(C)Cc1ccc[nH]1.I.
What is the InChIKey of 1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is HARFTANSVRFPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5.HI/c1-12-6-4-9-18-14(12)10-19-15(16-2)20(3)11-13-7-5-8-17-13;/h4-9,17H,10-11H2,1-3H3,(H,16,19);1H.
What are the key properties of 1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide?
1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 399.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119154970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).