1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine

C20H23N5O3 — CID 111912940

IUPAC1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C20H23N5O3/c1-2-21-20(22-13-15-7-6-10-18(11-15)25(27)28)23-16-12-19(26)24(14-16)17-8-4-3-5-9-17/h3-11,16H,2,12-14H2,1H3,(H2,21,22,23)
InChIKeyMGGXQXHGKSJPOB-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.46
Rot. Bonds6

About 1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine

1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111912940) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111912940
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C20H23N5O3/c1-2-21-20(22-13-15-7-6-10-18(11-15)25(27)28)23-16-12-19(26)24(14-16)17-8-4-3-5-9-17/h3-11,16H,2,12-14H2,1H3,(H2,21,22,23)
InChIKeyMGGXQXHGKSJPOB-UHFFFAOYSA-N
XLogP2.46
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(3-hydroxyphenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111993848
2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913528
3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide
CID 111913582
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913728
4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111913351
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913471
2-butyl-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913338
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 109405377
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913349
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913342
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913729
2-(4-nitrophenyl)-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7254984

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine (CID 111912940) is 1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is MGGXQXHGKSJPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-2-21-20(22-13-15-7-6-10-18(11-15)25(27)28)23-16-12-19(26)24(14-16)17-8-4-3-5-9-17/h3-11,16H,2,12-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine?
1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 381.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111912940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).