2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide

C15H23IN4O — CID 111036513

IUPAC2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/Cc1ccc(N2CCCC2=O)cc1.I
InChIInChI=1S/C15H22N4O.HI/c1-11(2)18-15(16)17-10-12-5-7-13(8-6-12)19-9-3-4-14(19)20;/h5-8,11H,3-4,9-10H2,1-2H3,(H3,16,17,18);1H
InChIKeyQBUALYUGSLRAIB-UHFFFAOYSA-N
MW402.28 g/mol
LogP2.24
Rot. Bonds4

About 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide

2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide (PubChem CID 111036513) has the molecular formula C15H23IN4O and a molecular weight of 402.28 g/mol. Its IUPAC name is 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
PubChem CID111036513
Molecular FormulaC15H23IN4O
Molecular Weight402.28 g/mol
Exact Mass402.09
IUPAC Name2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/Cc1ccc(N2CCCC2=O)cc1.I
InChIInChI=1S/C15H22N4O.HI/c1-11(2)18-15(16)17-10-12-5-7-13(8-6-12)19-9-3-4-14(19)20;/h5-8,11H,3-4,9-10H2,1-2H3,(H3,16,17,18);1H
InChIKeyQBUALYUGSLRAIB-UHFFFAOYSA-N
XLogP2.24
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 52.24
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-methoxypropan-2-yl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111036580
1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111080445
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110893074
2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111080480
1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111036508
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180542
1-(3-ethylphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111080466
2-[(4-morpholin-4-ylphenyl)methyl]-1-propan-2-ylguanidine
CID 111063094
2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111080441
tert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111036551
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111036561
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949449

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide (CID 111036513) is 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide is CC(C)N/C(N)=N/Cc1ccc(N2CCCC2=O)cc1.I.
What is the InChIKey of 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide?
The InChIKey is QBUALYUGSLRAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O.HI/c1-11(2)18-15(16)17-10-12-5-7-13(8-6-12)19-9-3-4-14(19)20;/h5-8,11H,3-4,9-10H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide?
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide has a molecular weight of 402.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111036513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).