N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

C22H30FIN4O — CID 111266680

IUPACN-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCc1ccccc1F.I
InChIInChI=1S/C22H29FN4O.HI/c1-5-24-21(26-15-18-10-6-7-12-19(18)23)25-14-16-9-8-11-17(13-16)20(28)27-22(2,3)4;/h6-13H,5,14-15H2,1-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyPXSZXJVHKLCOJG-UHFFFAOYSA-N
MW512.41 g/mol
LogP4.23
Rot. Bonds6

About N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111266680) has the molecular formula C22H30FIN4O and a molecular weight of 512.41 g/mol. Its IUPAC name is N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111266680
Molecular FormulaC22H30FIN4O
Molecular Weight512.41 g/mol
Exact Mass512.14
IUPAC NameN-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCc1ccccc1F.I
InChIInChI=1S/C22H29FN4O.HI/c1-5-24-21(26-15-18-10-6-7-12-19(18)23)25-14-16-9-8-11-17(13-16)20(28)27-22(2,3)4;/h6-13H,5,14-15H2,1-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyPXSZXJVHKLCOJG-UHFFFAOYSA-N
XLogP4.23
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 54.23
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-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111903514
N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide
CID 111851246
N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110982476
N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111899450
N-tert-butyl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111880171
3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
CID 111844868
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111362792
N-tert-butyl-3-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111941422
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111362791
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922
N-tert-butyl-3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110989128
3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111902002

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111266680) is N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCc1ccccc1F.I.
What is the InChIKey of N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is PXSZXJVHKLCOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O.HI/c1-5-24-21(26-15-18-10-6-7-12-19(18)23)25-14-16-9-8-11-17(13-16)20(28)27-22(2,3)4;/h6-13H,5,14-15H2,1-4H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?
N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 512.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111266680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).