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

C19H29Cl2IN4O — CID 111306314

IUPAC1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCC(CCN/C(=N\C)N(C)Cc1ccc(Cl)c(Cl)c1)N1CCCC1=O.I
InChIInChI=1S/C19H28Cl2N4O.HI/c1-4-15(25-11-5-6-18(25)26)9-10-23-19(22-2)24(3)13-14-7-8-16(20)17(21)12-14;/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H,22,23);1H
InChIKeyTVXJOQRWKITJGO-UHFFFAOYSA-N
MW527.28 g/mol
LogP4.41
Rot. Bonds7

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

1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (PubChem CID 111306314) has the molecular formula C19H29Cl2IN4O and a molecular weight of 527.28 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
PubChem CID111306314
Molecular FormulaC19H29Cl2IN4O
Molecular Weight527.28 g/mol
Exact Mass526.08
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCC(CCN/C(=N\C)N(C)Cc1ccc(Cl)c(Cl)c1)N1CCCC1=O.I
InChIInChI=1S/C19H28Cl2N4O.HI/c1-4-15(25-11-5-6-18(25)26)9-10-23-19(22-2)24(3)13-14-7-8-16(20)17(21)12-14;/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H,22,23);1H
InChIKeyTVXJOQRWKITJGO-UHFFFAOYSA-N
XLogP4.41
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.28
LogP ≤ 54.41
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-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111275289
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111282158
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111293530
1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-1-(2-phenoxyethyl)guanidine
CID 111273985
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 109383157
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111306418
methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111306184
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111232592
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111306192
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111305930
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111306394
1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 110954324

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (CID 111306314) is 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is CCC(CCN/C(=N\C)N(C)Cc1ccc(Cl)c(Cl)c1)N1CCCC1=O.I.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The InChIKey is TVXJOQRWKITJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2N4O.HI/c1-4-15(25-11-5-6-18(25)26)9-10-23-19(22-2)24(3)13-14-7-8-16(20)17(21)12-14;/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H,22,23);1H.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide has a molecular weight of 527.28 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111306314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).