1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine

C16H25BrN4 — CID 111922261

IUPAC1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine
SMILESCCC/N=C(\NCC)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C16H25BrN4/c1-3-10-19-16(18-4-2)20-13-9-11-21(12-13)15-8-6-5-7-14(15)17/h5-8,13H,3-4,9-12H2,1-2H3,(H2,18,19,20)
InChIKeyGJOOWPDGJKZDHJ-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.99
Rot. Bonds5

About 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine (PubChem CID 111922261) has the molecular formula C16H25BrN4 and a molecular weight of 353.31 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine
PubChem CID111922261
Molecular FormulaC16H25BrN4
Molecular Weight353.31 g/mol
Exact Mass352.13
IUPAC Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine
SMILESCCC/N=C(\NCC)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C16H25BrN4/c1-3-10-19-16(18-4-2)20-13-9-11-21(12-13)15-8-6-5-7-14(15)17/h5-8,13H,3-4,9-12H2,1-2H3,(H2,18,19,20)
InChIKeyGJOOWPDGJKZDHJ-UHFFFAOYSA-N
XLogP2.99
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
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

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111922492
3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111922421
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111994831
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111922258
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111922691
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109395298
N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111922620
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111922478
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111922422
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111922237
2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041328
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
CID 119155451

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine?
The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine (CID 111922261) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine.
What is the SMILES notation for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine?
The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine is CCC/N=C(\NCC)NC1CCN(c2ccccc2Br)C1.
What is the InChIKey of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine?
The InChIKey is GJOOWPDGJKZDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4/c1-3-10-19-16(18-4-2)20-13-9-11-21(12-13)15-8-6-5-7-14(15)17/h5-8,13H,3-4,9-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine?
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine has a molecular weight of 353.31 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine is sourced from PubChem (CID 111922261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).