N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C22H29F2IN4O — CID 111903514

IUPACN-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C22H28F2N4O.HI/c1-5-25-21(27-14-17-12-18(23)9-10-19(17)24)26-13-15-7-6-8-16(11-15)20(29)28-22(2,3)4;/h6-12H,5,13-14H2,1-4H3,(H,28,29)(H2,25,26,27);1H
InChIKeyYDXIEVUHDUFJBL-UHFFFAOYSA-N
MW530.40 g/mol
LogP4.37
Rot. Bonds6

About N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111903514) has the molecular formula C22H29F2IN4O and a molecular weight of 530.40 g/mol. Its IUPAC name is N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111903514
Molecular FormulaC22H29F2IN4O
Molecular Weight530.40 g/mol
Exact Mass530.14
IUPAC NameN-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C22H28F2N4O.HI/c1-5-25-21(27-14-17-12-18(23)9-10-19(17)24)26-13-15-7-6-8-16(11-15)20(29)28-22(2,3)4;/h6-12H,5,13-14H2,1-4H3,(H,28,29)(H2,25,26,27);1H
InChIKeyYDXIEVUHDUFJBL-UHFFFAOYSA-N
XLogP4.37
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.40
LogP ≤ 54.37
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-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111266680
3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111902002
N-tert-butyl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111880171
N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide
CID 111851246
3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111901758
N-tert-butyl-3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110989128
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
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111782883
3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
CID 111844868
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111901977
4-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111902500

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111903514) is N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCc1cc(F)ccc1F.I.
What is the InChIKey of N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is YDXIEVUHDUFJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O.HI/c1-5-25-21(27-14-17-12-18(23)9-10-19(17)24)26-13-15-7-6-8-16(11-15)20(29)28-22(2,3)4;/h6-12H,5,13-14H2,1-4H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 530.40 g/mol, XLogP of 4.37, 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-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111903514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).