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

C23H31FN4O — CID 111362035

IUPACN-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCCc1ccccc1F
InChIInChI=1S/C23H31FN4O/c1-4-17(3)28-22(29)20-11-8-9-18(15-20)16-27-23(25-5-2)26-14-13-19-10-6-7-12-21(19)24/h6-12,15,17H,4-5,13-14,16H2,1-3H3,(H,28,29)(H2,25,26,27)
InChIKeyJAWAHLHCBHPNMD-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.65
Rot. Bonds9

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

N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide (PubChem CID 111362035) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide
PubChem CID111362035
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC NameN-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCCc1ccccc1F
InChIInChI=1S/C23H31FN4O/c1-4-17(3)28-22(29)20-11-8-9-18(15-20)16-27-23(25-5-2)26-14-13-19-10-6-7-12-21(19)24/h6-12,15,17H,4-5,13-14,16H2,1-3H3,(H,28,29)(H2,25,26,27)
InChIKeyJAWAHLHCBHPNMD-UHFFFAOYSA-N
XLogP3.65
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.65
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'}

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Related Compounds

3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111362791
N-butan-2-yl-3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide
CID 111339731
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111362792
3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631728
N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111169215
N-butan-2-yl-3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111239699
3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633984
N-butan-2-yl-3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111214098
N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111395490
N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111000898
N-butan-2-yl-3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]benzamide
CID 110948290
N-butan-2-yl-3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111928125

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide (CID 111362035) is N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCCc1ccccc1F.
What is the InChIKey of N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide?
The InChIKey is JAWAHLHCBHPNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-4-17(3)28-22(29)20-11-8-9-18(15-20)16-27-23(25-5-2)26-14-13-19-10-6-7-12-21(19)24/h6-12,15,17H,4-5,13-14,16H2,1-3H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide?
N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide has a molecular weight of 398.53 g/mol, XLogP of 3.65, 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-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111362035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).