1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C19H31IN4O3 — CID 111913660

IUPAC1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCCOC)NC1CC(=O)N(c2ccccc2)C1.I
InChIInChI=1S/C19H30N4O3.HI/c1-20-19(21-10-6-7-11-26-13-12-25-2)22-16-14-18(24)23(15-16)17-8-4-3-5-9-17;/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyMQMZSMXCZFJEPB-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.02
Rot. Bonds10

About 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111913660) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111913660
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Name1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOCCOC)NC1CC(=O)N(c2ccccc2)C1.I
InChIInChI=1S/C19H30N4O3.HI/c1-20-19(21-10-6-7-11-26-13-12-25-2)22-16-14-18(24)23(15-16)17-8-4-3-5-9-17;/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyMQMZSMXCZFJEPB-UHFFFAOYSA-N
XLogP2.02
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 6-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]hexanoate
CID 111913371
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913287
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911027
1-(2-ethoxyethyl)-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913115
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913510
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111912640
2-methyl-N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]propanamide
CID 111913379
2-methyl-1-(5-oxo-1-phenylpyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111913380
1-(3-ethoxypropyl)-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513345
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 109463324
N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111913419
N-[4-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111912872

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111913660) is 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCCCCOCCOC)NC1CC(=O)N(c2ccccc2)C1.I.
What is the InChIKey of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is MQMZSMXCZFJEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-20-19(21-10-6-7-11-26-13-12-25-2)22-16-14-18(24)23(15-16)17-8-4-3-5-9-17;/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111913660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).