1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

C17H26N6O3 — CID 111929025

IUPAC1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H26N6O3/c1-2-18-17(21-13-16(24)22-11-3-4-12-22)20-10-9-19-14-5-7-15(8-6-14)23(25)26/h5-8,19H,2-4,9-13H2,1H3,(H2,18,20,21)
InChIKeyPVOAOHQZKLVWML-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.18
Rot. Bonds8

About 1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111929025) has the molecular formula C17H26N6O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111929025
Molecular FormulaC17H26N6O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H26N6O3/c1-2-18-17(21-13-16(24)22-11-3-4-12-22)20-10-9-19-14-5-7-15(8-6-14)23(25)26/h5-8,19H,2-4,9-13H2,1H3,(H2,18,20,21)
InChIKeyPVOAOHQZKLVWML-UHFFFAOYSA-N
XLogP1.18
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111314311
N-[4-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111928733
1-ethyl-3-(2-methylsulfanylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111343577
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111230554
tert-butyl N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111884531
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111716019
N-[2-(4-nitroanilino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55713007
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111197240
1-[2-(2,6-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929139
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide
CID 111128816
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111197239
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111613540

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (CID 111929025) is 1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\CC(=O)N1CCCC1)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is PVOAOHQZKLVWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O3/c1-2-18-17(21-13-16(24)22-11-3-4-12-22)20-10-9-19-14-5-7-15(8-6-14)23(25)26/h5-8,19H,2-4,9-13H2,1H3,(H2,18,20,21).
What are the key properties of 1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 362.43 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-nitroanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111929025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).