1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C19H28IN5 — CID 110971022

IUPAC1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC(Nc1ccccc1)C(C)C.I
InChIInChI=1S/C19H27N5.HI/c1-15(2)18(24-16-9-5-4-6-10-16)14-23-19(20-3)22-13-17-11-7-8-12-21-17;/h4-12,15,18,24H,13-14H2,1-3H3,(H2,20,22,23);1H
InChIKeyDUXYKRMWSLEMCN-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.50
Rot. Bonds7

About 1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110971022) has the molecular formula C19H28IN5 and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110971022
Molecular FormulaC19H28IN5
Molecular Weight453.37 g/mol
Exact Mass453.14
IUPAC Name1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC(Nc1ccccc1)C(C)C.I
InChIInChI=1S/C19H27N5.HI/c1-15(2)18(24-16-9-5-4-6-10-16)14-23-19(20-3)22-13-17-11-7-8-12-21-17;/h4-12,15,18,24H,13-14H2,1-3H3,(H2,20,22,23);1H
InChIKeyDUXYKRMWSLEMCN-UHFFFAOYSA-N
XLogP3.50
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.50
H-Bond Donors ≤ 53
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-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226682
1-(2-anilino-3-methylbutyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111536051
1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109432186
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970928
1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475000
1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111343583
1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969043
1-amino-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 116510700
1-butan-2-yl-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110944608
2-methyl-1-[(2-methylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970324
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967471
1-[(4-fluorophenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969505

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110971022) is 1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccccn1)NCC(Nc1ccccc1)C(C)C.I.
What is the InChIKey of 1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is DUXYKRMWSLEMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5.HI/c1-15(2)18(24-16-9-5-4-6-10-16)14-23-19(20-3)22-13-17-11-7-8-12-21-17;/h4-12,15,18,24H,13-14H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of 1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110971022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).