2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine

C17H21BrN4 — CID 111192390

IUPAC2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(Br)c1)NCCc1ccccn1
InChIInChI=1S/C17H21BrN4/c1-2-19-17(21-11-9-16-8-3-4-10-20-16)22-13-14-6-5-7-15(18)12-14/h3-8,10,12H,2,9,11,13H2,1H3,(H2,19,21,22)
InChIKeyGKALINIKWBXTTQ-UHFFFAOYSA-N
MW361.29 g/mol
LogP3.14
Rot. Bonds6

About 2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine

2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111192390) has the molecular formula C17H21BrN4 and a molecular weight of 361.29 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111192390
Molecular FormulaC17H21BrN4
Molecular Weight361.29 g/mol
Exact Mass360.09
IUPAC Name2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(Br)c1)NCCc1ccccn1
InChIInChI=1S/C17H21BrN4/c1-2-19-17(21-11-9-16-8-3-4-10-20-16)22-13-14-6-5-7-15(18)12-14/h3-8,10,12H,2,9,11,13H2,1H3,(H2,19,21,22)
InChIKeyGKALINIKWBXTTQ-UHFFFAOYSA-N
XLogP3.14
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.14
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'}

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Related Compounds

2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193947
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111191622
3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111192760
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193565
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191443
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193186
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191505
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193150
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191603
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970323
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193149
N-[3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111192658

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111192390) is 2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine is CCN/C(=N\Cc1cccc(Br)c1)NCCc1ccccn1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is GKALINIKWBXTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4/c1-2-19-17(21-11-9-16-8-3-4-10-20-16)22-13-14-6-5-7-15(18)12-14/h3-8,10,12H,2,9,11,13H2,1H3,(H2,19,21,22).
What are the key properties of 2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 361.29 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111192390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).