1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C19H26BrN5S — CID 111922691

IUPAC1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1csc(C)n1)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C19H26BrN5S/c1-3-21-19(22-10-8-16-13-26-14(2)23-16)24-15-9-11-25(12-15)18-7-5-4-6-17(18)20/h4-7,13,15H,3,8-12H2,1-2H3,(H2,21,22,24)
InChIKeyJKNMBSSBFYDUPJ-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.59
Rot. Bonds6

About 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111922691) has the molecular formula C19H26BrN5S and a molecular weight of 436.42 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111922691
Molecular FormulaC19H26BrN5S
Molecular Weight436.42 g/mol
Exact Mass435.11
IUPAC Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1csc(C)n1)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C19H26BrN5S/c1-3-21-19(22-10-8-16-13-26-14(2)23-16)24-15-9-11-25(12-15)18-7-5-4-6-17(18)20/h4-7,13,15H,3,8-12H2,1-2H3,(H2,21,22,24)
InChIKeyJKNMBSSBFYDUPJ-UHFFFAOYSA-N
XLogP3.59
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-3-ethyl-2-propylguanidine
CID 111922261
1-cyclopropyl-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110989379
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111922492
1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317118
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109395298
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]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111922527
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-benzylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110986255

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111922691) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\CCc1csc(C)n1)NC1CCN(c2ccccc2Br)C1.
What is the InChIKey of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is JKNMBSSBFYDUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN5S/c1-3-21-19(22-10-8-16-13-26-14(2)23-16)24-15-9-11-25(12-15)18-7-5-4-6-17(18)20/h4-7,13,15H,3,8-12H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 436.42 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111922691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).