3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide

C21H25N5O2 — CID 111913582

IUPAC3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C21H25N5O2/c1-2-23-21(24-13-15-7-6-8-16(11-15)20(22)28)25-17-12-19(27)26(14-17)18-9-4-3-5-10-18/h3-11,17H,2,12-14H2,1H3,(H2,22,28)(H2,23,24,25)
InChIKeyFLQQIVBIBJIQMC-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.65
Rot. Bonds6

About 3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide

3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide (PubChem CID 111913582) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide
PubChem CID111913582
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NC1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C21H25N5O2/c1-2-23-21(24-13-15-7-6-8-16(11-15)20(22)28)25-17-12-19(27)26(14-17)18-9-4-3-5-10-18/h3-11,17H,2,12-14H2,1H3,(H2,22,28)(H2,23,24,25)
InChIKeyFLQQIVBIBJIQMC-UHFFFAOYSA-N
XLogP1.65
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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
1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111912940
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111910696
4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111913351
3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 109463830
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913728
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
3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111919954
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 109405377
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide
CID 111530365
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913342

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide?
The IUPAC name of 3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide (CID 111913582) is 3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide?
The canonical SMILES for 3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1cccc(C(N)=O)c1)NC1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide?
The InChIKey is FLQQIVBIBJIQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-2-23-21(24-13-15-7-6-8-16(11-15)20(22)28)25-17-12-19(27)26(14-17)18-9-4-3-5-10-18/h3-11,17H,2,12-14H2,1H3,(H2,22,28)(H2,23,24,25).
What are the key properties of 3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide?
3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide has a molecular weight of 379.46 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111913582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).