1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C19H30BrIN4O — CID 111761216

IUPAC1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCCc1cccc(Br)c1.I
InChIInChI=1S/C19H29BrN4O.HI/c1-2-21-19(23-12-6-14-24-13-5-10-18(24)25)22-11-4-8-16-7-3-9-17(20)15-16;/h3,7,9,15H,2,4-6,8,10-14H2,1H3,(H2,21,22,23);1H
InChIKeyPCRUTQUWQDZQHA-UHFFFAOYSA-N
MW537.28 g/mol
LogP3.57
Rot. Bonds9

About 1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111761216) has the molecular formula C19H30BrIN4O and a molecular weight of 537.28 g/mol. Its IUPAC name is 1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111761216
Molecular FormulaC19H30BrIN4O
Molecular Weight537.28 g/mol
Exact Mass536.06
IUPAC Name1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCCc1cccc(Br)c1.I
InChIInChI=1S/C19H29BrN4O.HI/c1-2-21-19(23-12-6-14-24-13-5-10-18(24)25)22-11-4-8-16-7-3-9-17(20)15-16;/h3,7,9,15H,2,4-6,8,10-14H2,1H3,(H2,21,22,23);1H
InChIKeyPCRUTQUWQDZQHA-UHFFFAOYSA-N
XLogP3.57
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.28
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773
1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111148088
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147042
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147483
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146954
1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111148042
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111792626
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147718
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111147967
N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111146631
1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111753247
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111761280

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111761216) is 1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NCCCc1cccc(Br)c1.I.
What is the InChIKey of 1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is PCRUTQUWQDZQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O.HI/c1-2-21-19(23-12-6-14-24-13-5-10-18(24)25)22-11-4-8-16-7-3-9-17(20)15-16;/h3,7,9,15H,2,4-6,8,10-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 537.28 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromophenyl)propyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111761216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).