1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C20H30ClN5O — CID 109463642

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC1=O)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H30ClN5O/c1-2-22-20(23-10-5-12-25-11-4-8-19(25)27)24-17-9-13-26(15-17)18-7-3-6-16(21)14-18/h3,6-7,14,17H,2,4-5,8-13,15H2,1H3,(H2,22,23,24)
InChIKeyOGIJEUTXROPHSK-UHFFFAOYSA-N
MW391.95 g/mol
LogP2.49
Rot. Bonds7

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 109463642) has the molecular formula C20H30ClN5O and a molecular weight of 391.95 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID109463642
Molecular FormulaC20H30ClN5O
Molecular Weight391.95 g/mol
Exact Mass391.21
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC1=O)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H30ClN5O/c1-2-22-20(23-10-5-12-25-11-4-8-19(25)27)24-17-9-13-26(15-17)18-7-3-6-16(21)14-18/h3,6-7,14,17H,2,4-5,8-13,15H2,1H3,(H2,22,23,24)
InChIKeyOGIJEUTXROPHSK-UHFFFAOYSA-N
XLogP2.49
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109463649
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 109463818
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 109463461
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 109463427
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 109463252
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 109462724
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 109462723
1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 109464003
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109463637
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109463237
N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109462777
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109463809

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 109463642) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCC1=O)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is OGIJEUTXROPHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O/c1-2-22-20(23-10-5-12-25-11-4-8-19(25)27)24-17-9-13-26(15-17)18-7-3-6-16(21)14-18/h3,6-7,14,17H,2,4-5,8-13,15H2,1H3,(H2,22,23,24).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 391.95 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 109463642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).