1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide

C18H34IN5 — CID 111173773

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N(C)C)c1)NC(C)CCCC(C)C.I
InChIInChI=1S/C18H33N5.HI/c1-14(2)8-7-9-15(3)22-18(19-4)21-13-16-10-11-20-17(12-16)23(5)6;/h10-12,14-15H,7-9,13H2,1-6H3,(H2,19,21,22);1H
InChIKeyKMSUVKBLTDWNEI-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.65
Rot. Bonds8

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111173773) has the molecular formula C18H34IN5 and a molecular weight of 447.41 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
PubChem CID111173773
Molecular FormulaC18H34IN5
Molecular Weight447.41 g/mol
Exact Mass447.19
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N(C)C)c1)NC(C)CCCC(C)C.I
InChIInChI=1S/C18H33N5.HI/c1-14(2)8-7-9-15(3)22-18(19-4)21-13-16-10-11-20-17(12-16)23(5)6;/h10-12,14-15H,7-9,13H2,1-6H3,(H2,19,21,22);1H
InChIKeyKMSUVKBLTDWNEI-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
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-(dimethylamino)-4-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692601
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162104
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244873
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111298190
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421216
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173529
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204581
1-(3-butoxypropyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111240208
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318427
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421217
2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111204279
2-methyl-1-(5-methylhexan-2-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111204567

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111173773) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide is C/N=C(/NCc1ccnc(N(C)C)c1)NC(C)CCCC(C)C.I.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The InChIKey is KMSUVKBLTDWNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5.HI/c1-14(2)8-7-9-15(3)22-18(19-4)21-13-16-10-11-20-17(12-16)23(5)6;/h10-12,14-15H,7-9,13H2,1-6H3,(H2,19,21,22);1H.
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 447.41 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111173773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).