1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C19H26BrIN4 — CID 111790331

IUPAC1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCc1ccccn1)Cc1cccc(Br)c1.I
InChIInChI=1S/C19H25BrN4.HI/c1-3-15(11-16-7-6-8-17(20)12-16)13-23-19(21-2)24-14-18-9-4-5-10-22-18;/h4-10,12,15H,3,11,13-14H2,1-2H3,(H2,21,23,24);1H
InChIKeyBANJPIFFXWFXFP-UHFFFAOYSA-N
MW517.25 g/mol
LogP4.40
Rot. Bonds7

About 1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111790331) has the molecular formula C19H26BrIN4 and a molecular weight of 517.25 g/mol. Its IUPAC name is 1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111790331
Molecular FormulaC19H26BrIN4
Molecular Weight517.25 g/mol
Exact Mass516.04
IUPAC Name1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCc1ccccn1)Cc1cccc(Br)c1.I
InChIInChI=1S/C19H25BrN4.HI/c1-3-15(11-16-7-6-8-17(20)12-16)13-23-19(21-2)24-14-18-9-4-5-10-22-18;/h4-10,12,15H,3,11,13-14H2,1-2H3,(H2,21,23,24);1H
InChIKeyBANJPIFFXWFXFP-UHFFFAOYSA-N
XLogP4.40
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.25
LogP ≤ 54.40
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-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969043
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969100
2-methyl-N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 110967845
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967778
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967928
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968299
1-butan-2-yl-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110944608
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967692
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 110970438
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968880
1-[(4-fluorophenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969505
1-(2-ethylbutyl)-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111890651

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111790331) is 1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCC(CN/C(=N/C)NCc1ccccn1)Cc1cccc(Br)c1.I.
What is the InChIKey of 1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is BANJPIFFXWFXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4.HI/c1-3-15(11-16-7-6-8-17(20)12-16)13-23-19(21-2)24-14-18-9-4-5-10-22-18;/h4-10,12,15H,3,11,13-14H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 517.25 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111790331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).