4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C22H28IN5O2 — CID 111913351

IUPAC4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NC1CC(=O)N(c2ccccc2)C1.I
InChIInChI=1S/C22H27N5O2.HI/c1-3-24-22(25-14-16-9-11-17(12-10-16)21(29)23-2)26-18-13-20(28)27(15-18)19-7-5-4-6-8-19;/h4-12,18H,3,13-15H2,1-2H3,(H,23,29)(H2,24,25,26);1H
InChIKeyGPGSIYUHVZSSNQ-UHFFFAOYSA-N
MW521.40 g/mol
LogP2.52
Rot. Bonds6

About 4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111913351) has the molecular formula C22H28IN5O2 and a molecular weight of 521.40 g/mol. Its IUPAC name is 4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111913351
Molecular FormulaC22H28IN5O2
Molecular Weight521.40 g/mol
Exact Mass521.13
IUPAC Name4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NC1CC(=O)N(c2ccccc2)C1.I
InChIInChI=1S/C22H27N5O2.HI/c1-3-24-22(25-14-16-9-11-17(12-10-16)21(29)23-2)26-18-13-20(28)27(15-18)19-7-5-4-6-8-19;/h4-12,18H,3,13-15H2,1-2H3,(H,23,29)(H2,24,25,26);1H
InChIKeyGPGSIYUHVZSSNQ-UHFFFAOYSA-N
XLogP2.52
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.40
LogP ≤ 52.52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913728
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111993848
3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide
CID 111913582
N-ethyl-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111909234
2-butyl-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913338
1-ethyl-2-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111912940
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-[(6-methyl-2-pyridinyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913471
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913729
4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111924021
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111189760
1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111913051

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111913351) is 4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NC)cc1)NC1CC(=O)N(c2ccccc2)C1.I.
What is the InChIKey of 4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is GPGSIYUHVZSSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.HI/c1-3-24-22(25-14-16-9-11-17(12-10-16)21(29)23-2)26-18-13-20(28)27(15-18)19-7-5-4-6-8-19;/h4-12,18H,3,13-15H2,1-2H3,(H,23,29)(H2,24,25,26);1H.
What are the key properties of 4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 521.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111913351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).