N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

C22H31FIN5O — CID 111233342

IUPACN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCc1ccc(F)cc1.I
InChIInChI=1S/C22H30FN5O.HI/c1-4-24-22(26-15-17-8-10-20(23)11-9-17)27-16-18-6-5-7-19(14-18)21(29)25-12-13-28(2)3;/h5-11,14H,4,12-13,15-16H2,1-3H3,(H,25,29)(H2,24,26,27);1H
InChIKeyAFJSVVGTAHLOPE-UHFFFAOYSA-N
MW527.43 g/mol
LogP2.99
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111233342) has the molecular formula C22H31FIN5O and a molecular weight of 527.43 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111233342
Molecular FormulaC22H31FIN5O
Molecular Weight527.43 g/mol
Exact Mass527.16
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCc1ccc(F)cc1.I
InChIInChI=1S/C22H30FN5O.HI/c1-4-24-22(26-15-17-8-10-20(23)11-9-17)27-16-18-6-5-7-19(14-18)21(29)25-12-13-28(2)3;/h5-11,14H,4,12-13,15-16H2,1-3H3,(H,25,29)(H2,24,26,27);1H
InChIKeyAFJSVVGTAHLOPE-UHFFFAOYSA-N
XLogP2.99
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 52.99
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

3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111902002
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111956696
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111001082
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide
CID 111125576
3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111357797
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111681394
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111229990
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111684316
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111535035
N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944108
3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111240726
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111342464

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111233342) is N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCc1ccc(F)cc1.I.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is AFJSVVGTAHLOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O.HI/c1-4-24-22(26-15-17-8-10-20(23)11-9-17)27-16-18-6-5-7-19(14-18)21(29)25-12-13-28(2)3;/h5-11,14H,4,12-13,15-16H2,1-3H3,(H,25,29)(H2,24,26,27);1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 527.43 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111233342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).