3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide

C21H28N4O2 — CID 111281177

IUPAC3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)N(C)Cc1ccccc1OC
InChIInChI=1S/C21H28N4O2/c1-5-23-21(25(3)15-18-10-6-7-12-19(18)27-4)24-14-16-9-8-11-17(13-16)20(26)22-2/h6-13H,5,14-15H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyBAKMDYYJIHDNMN-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.65
Rot. Bonds7

About 3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide

3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111281177) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111281177
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)N(C)Cc1ccccc1OC
InChIInChI=1S/C21H28N4O2/c1-5-23-21(25(3)15-18-10-6-7-12-19(18)27-4)24-14-16-9-8-11-17(13-16)20(26)22-2/h6-13H,5,14-15H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyBAKMDYYJIHDNMN-UHFFFAOYSA-N
XLogP2.65
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
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-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111282657
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111282656
3-[[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111294394
3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111271375
N-ethyl-4-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111282431
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111241031
3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111288961
3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111340595
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111282751
3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633367
N-ethyl-3-[[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111307230
2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281310

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide (CID 111281177) is 3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)N(C)Cc1ccccc1OC.
What is the InChIKey of 3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is BAKMDYYJIHDNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-5-23-21(25(3)15-18-10-6-7-12-19(18)27-4)24-14-16-9-8-11-17(13-16)20(26)22-2/h6-13H,5,14-15H2,1-4H3,(H,22,26)(H,23,24).
What are the key properties of 3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide?
3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 368.48 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111281177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).