N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide

C23H32FIN4O — CID 111395490

IUPACN-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCCc1cccc(F)c1.I
InChIInChI=1S/C23H31FN4O.HI/c1-4-17(3)28-22(29)20-11-9-19(10-12-20)16-27-23(25-5-2)26-14-13-18-7-6-8-21(24)15-18;/h6-12,15,17H,4-5,13-14,16H2,1-3H3,(H,28,29)(H2,25,26,27);1H
InChIKeyZLHRSOWOLFPXDS-UHFFFAOYSA-N
MW526.44 g/mol
LogP4.27
Rot. Bonds9

About N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111395490) has the molecular formula C23H32FIN4O and a molecular weight of 526.44 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111395490
Molecular FormulaC23H32FIN4O
Molecular Weight526.44 g/mol
Exact Mass526.16
IUPAC NameN-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCCc1cccc(F)c1.I
InChIInChI=1S/C23H31FN4O.HI/c1-4-17(3)28-22(29)20-11-9-19(10-12-20)16-27-23(25-5-2)26-14-13-18-7-6-8-21(24)15-18;/h6-12,15,17H,4-5,13-14,16H2,1-3H3,(H,28,29)(H2,25,26,27);1H
InChIKeyZLHRSOWOLFPXDS-UHFFFAOYSA-N
XLogP4.27
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-ethyl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111396552
3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631728
N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110944119
N-butan-2-yl-3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111214098
N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111169215
N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111191477
N-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111876043
N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide
CID 111362035
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111395307
N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111191478
N-butan-2-yl-4-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111222156
N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111531240

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111395490) is N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCCc1cccc(F)c1.I.
What is the InChIKey of N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is ZLHRSOWOLFPXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O.HI/c1-4-17(3)28-22(29)20-11-9-19(10-12-20)16-27-23(25-5-2)26-14-13-18-7-6-8-21(24)15-18;/h6-12,15,17H,4-5,13-14,16H2,1-3H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 526.44 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111395490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).