1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C18H29IN4O — CID 111158056

IUPAC1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1ccc(N2CCCC2=O)cc1.I
InChIInChI=1S/C18H28N4O.HI/c1-4-5-12-21(3)18(19-2)20-14-15-8-10-16(11-9-15)22-13-6-7-17(22)23;/h8-11H,4-7,12-14H2,1-3H3,(H,19,20);1H
InChIKeyPIOJWQXKOJUNNW-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.24
Rot. Bonds6

About 1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111158056) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111158056
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC Name1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1ccc(N2CCCC2=O)cc1.I
InChIInChI=1S/C18H28N4O.HI/c1-4-5-12-21(3)18(19-2)20-14-15-8-10-16(11-9-15)22-13-6-7-17(22)23;/h8-11H,4-7,12-14H2,1-3H3,(H,19,20);1H
InChIKeyPIOJWQXKOJUNNW-UHFFFAOYSA-N
XLogP3.24
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
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-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110951460
1-butyl-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111151603
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111002084
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413863
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 24551216
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412475
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441682
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413753
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412371
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412963

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111158056) is 1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCCCN(C)/C(=N\C)NCc1ccc(N2CCCC2=O)cc1.I.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PIOJWQXKOJUNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-4-5-12-21(3)18(19-2)20-14-15-8-10-16(11-9-15)22-13-6-7-17(22)23;/h8-11H,4-7,12-14H2,1-3H3,(H,19,20);1H.
What are the key properties of 1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111158056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).