3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide

C21H28IN5O — CID 111910696

IUPAC3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C21H27N5O.HI/c1-2-23-21(24-14-16-7-6-8-17(13-16)20(22)27)25-18-11-12-26(15-18)19-9-4-3-5-10-19;/h3-10,13,18H,2,11-12,14-15H2,1H3,(H2,22,27)(H2,23,24,25);1H
InChIKeyLVWHUVAFCGDTKR-UHFFFAOYSA-N
MW493.39 g/mol
LogP2.74
Rot. Bonds6

About 3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide

3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111910696) has the molecular formula C21H28IN5O and a molecular weight of 493.39 g/mol. Its IUPAC name is 3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111910696
Molecular FormulaC21H28IN5O
Molecular Weight493.39 g/mol
Exact Mass493.13
IUPAC Name3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C21H27N5O.HI/c1-2-23-21(24-14-16-7-6-8-17(13-16)20(22)27)25-18-11-12-26(15-18)19-9-4-3-5-10-19;/h3-10,13,18H,2,11-12,14-15H2,1H3,(H2,22,27)(H2,23,24,25);1H
InChIKeyLVWHUVAFCGDTKR-UHFFFAOYSA-N
XLogP2.74
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 52.74
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'}

Analyze 3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 109463830
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111908862
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide
CID 111913582
3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111919954
N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111910164
N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111910340
N-ethyl-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111909234
3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 109462792
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide
CID 111909913
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910714
2-(dimethylamino)-N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]acetamide
CID 111909883

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111910696) is 3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(N)=O)c1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is LVWHUVAFCGDTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.HI/c1-2-23-21(24-14-16-7-6-8-17(13-16)20(22)27)25-18-11-12-26(15-18)19-9-4-3-5-10-19;/h3-10,13,18H,2,11-12,14-15H2,1H3,(H2,22,27)(H2,23,24,25);1H.
What are the key properties of 3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111910696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).