1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

C20H32ClIN4O — CID 111293530

IUPAC1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(CC)N1CCCC1=O)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C20H31ClN4O.HI/c1-4-18(25-14-6-7-19(25)26)12-13-23-20(22-5-2)24(3)15-16-8-10-17(21)11-9-16;/h8-11,18H,4-7,12-15H2,1-3H3,(H,22,23);1H
InChIKeyRWKAHKWWSPWQHA-UHFFFAOYSA-N
MW506.86 g/mol
LogP4.15
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (PubChem CID 111293530) has the molecular formula C20H32ClIN4O and a molecular weight of 506.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
PubChem CID111293530
Molecular FormulaC20H32ClIN4O
Molecular Weight506.86 g/mol
Exact Mass506.13
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(CC)N1CCCC1=O)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C20H31ClN4O.HI/c1-4-18(25-14-6-7-19(25)26)12-13-23-20(22-5-2)24(3)15-16-8-10-17(21)11-9-16;/h8-11,18H,4-7,12-15H2,1-3H3,(H,22,23);1H
InChIKeyRWKAHKWWSPWQHA-UHFFFAOYSA-N
XLogP4.15
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.86
LogP ≤ 54.15
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-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111306314
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111500772
3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111293828
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111275289
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylethyl)guanidine
CID 111294167
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111500829
1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110950462
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019276
1-cyclohexyl-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 110958793
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294188
3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111293928
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111293672

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (CID 111293530) is 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is CCN/C(=N\CCC(CC)N1CCCC1=O)N(C)Cc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The InChIKey is RWKAHKWWSPWQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O.HI/c1-4-18(25-14-6-7-19(25)26)12-13-23-20(22-5-2)24(3)15-16-8-10-17(21)11-9-16;/h8-11,18H,4-7,12-15H2,1-3H3,(H,22,23);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide has a molecular weight of 506.86 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111293530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).