1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide

C19H20BrIN4 — CID 111978589

IUPAC1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1)NCc1ccnc2ccccc12.I
InChIInChI=1S/C19H19BrN4.HI/c1-21-19(23-12-14-6-8-16(20)9-7-14)24-13-15-10-11-22-18-5-3-2-4-17(15)18;/h2-11H,12-13H2,1H3,(H2,21,23,24);1H
InChIKeyOCVUITWZWZARJQ-UHFFFAOYSA-N
MW511.21 g/mol
LogP4.48
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide

1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide (PubChem CID 111978589) has the molecular formula C19H20BrIN4 and a molecular weight of 511.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
PubChem CID111978589
Molecular FormulaC19H20BrIN4
Molecular Weight511.21 g/mol
Exact Mass509.99
IUPAC Name1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1)NCc1ccnc2ccccc12.I
InChIInChI=1S/C19H19BrN4.HI/c1-21-19(23-12-14-6-8-16(20)9-7-14)24-13-15-10-11-22-18-5-3-2-4-17(15)18;/h2-11H,12-13H2,1H3,(H2,21,23,24);1H
InChIKeyOCVUITWZWZARJQ-UHFFFAOYSA-N
XLogP4.48
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.21
LogP ≤ 54.48
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

2-methyl-1-[(4-methylphenyl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968660
2-methyl-1-(2-methylpropyl)-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968454
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111968611
1-(furan-2-ylmethyl)-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111751892
1-cyclohexyl-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968058
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111968551
1-(3-ethoxypropyl)-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111968573
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111980770
1-benzyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 75532621
1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875714
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine
CID 111968237
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(quinolin-4-ylmethyl)guanidine
CID 111969015

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide (CID 111978589) is 1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccc(Br)cc1)NCc1ccnc2ccccc12.I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The InChIKey is OCVUITWZWZARJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4.HI/c1-21-19(23-12-14-6-8-16(20)9-7-14)24-13-15-10-11-22-18-5-3-2-4-17(15)18;/h2-11H,12-13H2,1H3,(H2,21,23,24);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide?
1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide has a molecular weight of 511.21 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111978589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).