2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C17H27BrN4 — CID 111749913

IUPAC2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NCC1CCCN1CC
InChIInChI=1S/C17H27BrN4/c1-3-19-17(20-12-14-7-9-15(18)10-8-14)21-13-16-6-5-11-22(16)4-2/h7-10,16H,3-6,11-13H2,1-2H3,(H2,19,20,21)
InChIKeyNGEHWTBHRPRREN-UHFFFAOYSA-N
MW367.34 g/mol
LogP2.99
Rot. Bonds6

About 2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111749913) has the molecular formula C17H27BrN4 and a molecular weight of 367.34 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111749913
Molecular FormulaC17H27BrN4
Molecular Weight367.34 g/mol
Exact Mass366.14
IUPAC Name2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NCC1CCCN1CC
InChIInChI=1S/C17H27BrN4/c1-3-19-17(20-12-14-7-9-15(18)10-8-14)21-13-16-6-5-11-22(16)4-2/h7-10,16H,3-6,11-13H2,1-2H3,(H2,19,20,21)
InChIKeyNGEHWTBHRPRREN-UHFFFAOYSA-N
XLogP2.99
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 52.99
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-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111260796
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111261315
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111262543
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111262021
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261821
2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261919
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261238
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111262357
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111964663
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111132513
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111583731

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111749913) is 2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(Br)cc1)NCC1CCCN1CC.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is NGEHWTBHRPRREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4/c1-3-19-17(20-12-14-7-9-15(18)10-8-14)21-13-16-6-5-11-22(16)4-2/h7-10,16H,3-6,11-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 367.34 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111749913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).