1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C18H26BrIN6 — CID 111917942

IUPAC1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NC1CCN(c2ccc(Br)cc2)C1.I
InChIInChI=1S/C18H25BrN6.HI/c1-3-20-18(21-10-14-11-22-24(2)12-14)23-16-8-9-25(13-16)17-6-4-15(19)5-7-17;/h4-7,11-12,16H,3,8-10,13H2,1-2H3,(H2,20,21,23);1H
InChIKeyFLQSAKQIVRRAHR-UHFFFAOYSA-N
MW533.26 g/mol
LogP3.13
Rot. Bonds5

About 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111917942) has the molecular formula C18H26BrIN6 and a molecular weight of 533.26 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111917942
Molecular FormulaC18H26BrIN6
Molecular Weight533.26 g/mol
Exact Mass532.04
IUPAC Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NC1CCN(c2ccc(Br)cc2)C1.I
InChIInChI=1S/C18H25BrN6.HI/c1-3-20-18(21-10-14-11-22-24(2)12-14)23-16-8-9-25(13-16)17-6-4-15(19)5-7-17;/h4-7,11-12,16H,3,8-10,13H2,1-2H3,(H2,20,21,23);1H
InChIKeyFLQSAKQIVRRAHR-UHFFFAOYSA-N
XLogP3.13
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.26
LogP ≤ 53.13
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111917821
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111917874
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111917830
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
1-cyclopentyl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 110989999
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111924654
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111917825
1-(4-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 119114328
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 109463634
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150551
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110989532
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908834

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111917942) is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(C)c1)NC1CCN(c2ccc(Br)cc2)C1.I.
What is the InChIKey of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is FLQSAKQIVRRAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN6.HI/c1-3-20-18(21-10-14-11-22-24(2)12-14)23-16-8-9-25(13-16)17-6-4-15(19)5-7-17;/h4-7,11-12,16H,3,8-10,13H2,1-2H3,(H2,20,21,23);1H.
What are the key properties of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 533.26 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111917942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).