1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine

C18H27BrN4O — CID 119150991

IUPAC1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCOC1)NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C18H27BrN4O/c1-20-18(22-11-15-6-8-24-13-15)21-10-14-5-7-23(12-14)17-4-2-3-16(19)9-17/h2-4,9,14-15H,5-8,10-13H2,1H3,(H2,20,21,22)
InChIKeySQPHAEOHVZKBMP-UHFFFAOYSA-N
MW395.35 g/mol
LogP2.48
Rot. Bonds5

About 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine

1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine (PubChem CID 119150991) has the molecular formula C18H27BrN4O and a molecular weight of 395.35 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
PubChem CID119150991
Molecular FormulaC18H27BrN4O
Molecular Weight395.35 g/mol
Exact Mass394.14
IUPAC Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCOC1)NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C18H27BrN4O/c1-20-18(22-11-15-6-8-24-13-15)21-10-14-5-7-23(12-14)17-4-2-3-16(19)9-17/h2-4,9,14-15H,5-8,10-13H2,1H3,(H2,20,21,22)
InChIKeySQPHAEOHVZKBMP-UHFFFAOYSA-N
XLogP2.48
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(3-Bromophenyl)-3-[(oxolan-3-YL)methyl]-3-propylurea
CID 91905718
2-[[1-(3,4-Difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385082
3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385545
3-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386179
3-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386527
3-[[1-(3,4-Difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386651
2-[[1-(3-Bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473400
2-[[1-(3-Bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473401
1-[[1-(3-Bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474788
1-[[1-(3-Bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474789
2-[[1-(3,4-Difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222355
N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111735143

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine (CID 119150991) is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine is C/N=C(\NCC1CCOC1)NCC1CCN(c2cccc(Br)c2)C1.
What is the InChIKey of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The InChIKey is SQPHAEOHVZKBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O/c1-20-18(22-11-15-6-8-24-13-15)21-10-14-5-7-23(12-14)17-4-2-3-16(19)9-17/h2-4,9,14-15H,5-8,10-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine has a molecular weight of 395.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 119150991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).