N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide

C23H28N4O2 — CID 111603211

IUPACN-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCc2oc3ccccc3c2C)c1
InChIInChI=1S/C23H28N4O2/c1-4-24-22(28)18-10-8-9-17(13-18)14-26-23(25-5-2)27-15-21-16(3)19-11-6-7-12-20(19)29-21/h6-13H,4-5,14-15H2,1-3H3,(H,24,28)(H2,25,26,27)
InChIKeyZDZUHMXMAFODJM-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.75
Rot. Bonds7

About N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide

N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide (PubChem CID 111603211) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide
PubChem CID111603211
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC NameN-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCc2oc3ccccc3c2C)c1
InChIInChI=1S/C23H28N4O2/c1-4-24-22(28)18-10-8-9-17(13-18)14-26-23(25-5-2)27-15-21-16(3)19-11-6-7-12-20(19)29-21/h6-13H,4-5,14-15H2,1-3H3,(H,24,28)(H2,25,26,27)
InChIKeyZDZUHMXMAFODJM-UHFFFAOYSA-N
XLogP3.75
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111603210
1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111602601
N-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111603371
N-ethyl-2-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111603817
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111603891
2-(dimethylamino)-N-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111603182
N-ethyl-3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899980
2-[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111603099
N-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111603062
1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111603754
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111602536
3-[[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111175891

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide (CID 111603211) is N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide is CCNC(=O)c1cccc(C/N=C(\NCC)NCc2oc3ccccc3c2C)c1.
What is the InChIKey of N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide?
The InChIKey is ZDZUHMXMAFODJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-4-24-22(28)18-10-8-9-17(13-18)14-26-23(25-5-2)27-15-21-16(3)19-11-6-7-12-20(19)29-21/h6-13H,4-5,14-15H2,1-3H3,(H,24,28)(H2,25,26,27).
What are the key properties of N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide?
N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide has a molecular weight of 392.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111603211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).