N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide

C21H29IN4O2 — CID 111282192

IUPACN-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C21H28N4O2.HI/c1-4-22-21(25(2)16-18-12-8-9-13-19(18)27-3)24-15-14-23-20(26)17-10-6-5-7-11-17;/h5-13H,4,14-16H2,1-3H3,(H,22,24)(H,23,26);1H
InChIKeyPWAISSODSFNRNE-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.14
Rot. Bonds8

About N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide

N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide (PubChem CID 111282192) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
PubChem CID111282192
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC NameN-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C21H28N4O2.HI/c1-4-22-21(25(2)16-18-12-8-9-13-19(18)27-3)24-15-14-23-20(26)17-10-6-5-7-11-17;/h5-13H,4,14-16H2,1-3H3,(H,22,24)(H,23,26);1H
InChIKeyPWAISSODSFNRNE-UHFFFAOYSA-N
XLogP3.14
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111281922
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
N-ethyl-4-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111282431
N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111282094
2-cyclopentyl-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 111282334
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111282656
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111282364
N-[2-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111286741
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111282657
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111282751
N-cyclopropyl-2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]acetamide;hydroiodide
CID 111282550

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide (CID 111282192) is N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccccc1)N(C)Cc1ccccc1OC.I.
What is the InChIKey of N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide?
The InChIKey is PWAISSODSFNRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-4-22-21(25(2)16-18-12-8-9-13-19(18)27-3)24-15-14-23-20(26)17-10-6-5-7-11-17;/h5-13H,4,14-16H2,1-3H3,(H,22,24)(H,23,26);1H.
What are the key properties of N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide?
N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111282192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).