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

C18H22BrN5 — CID 111922527

IUPAC1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccccn1)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C18H22BrN5/c1-20-18(22-12-14-6-4-5-10-21-14)23-15-9-11-24(13-15)17-8-3-2-7-16(17)19/h2-8,10,15H,9,11-13H2,1H3,(H2,20,22,23)
InChIKeyAABDOJGWGSNFPT-UHFFFAOYSA-N
MW388.31 g/mol
LogP2.79
Rot. Bonds4

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

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 111922527) has the molecular formula C18H22BrN5 and a molecular weight of 388.31 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
PubChem CID111922527
Molecular FormulaC18H22BrN5
Molecular Weight388.31 g/mol
Exact Mass387.11
IUPAC Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccccn1)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C18H22BrN5/c1-20-18(22-12-14-6-4-5-10-21-14)23-15-9-11-24(13-15)17-8-3-2-7-16(17)19/h2-8,10,15H,9,11-13H2,1H3,(H2,20,22,23)
InChIKeyAABDOJGWGSNFPT-UHFFFAOYSA-N
XLogP2.79
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 52.79
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-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111920866
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111922206
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111922649
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111922441
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111922593
1-cyclobutyl-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 119140089
2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110968547
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
CID 119155451
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111922525
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111922274
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111922422
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119150786

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (CID 111922527) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is C/N=C(\NCc1ccccn1)NC1CCN(c2ccccc2Br)C1.
What is the InChIKey of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is AABDOJGWGSNFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5/c1-20-18(22-12-14-6-4-5-10-21-14)23-15-9-11-24(13-15)17-8-3-2-7-16(17)19/h2-8,10,15H,9,11-13H2,1H3,(H2,20,22,23).
What are the key properties of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 388.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 111922527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).