3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide

C22H30N4O3 — CID 111201650

IUPAC3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C22H30N4O3/c1-5-23-21(27)18-9-7-8-16(12-18)14-25-22(24-6-2)26-15-17-10-11-19(28-3)20(13-17)29-4/h7-13H,5-6,14-15H2,1-4H3,(H,23,27)(H2,24,25,26)
InChIKeyKOGALQFJNOPVJK-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.71
Rot. Bonds9

About 3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide

3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide (PubChem CID 111201650) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
PubChem CID111201650
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C22H30N4O3/c1-5-23-21(27)18-9-7-8-16(12-18)14-25-22(24-6-2)26-15-17-10-11-19(28-3)20(13-17)29-4/h7-13H,5-6,14-15H2,1-4H3,(H,23,27)(H2,24,25,26)
InChIKeyKOGALQFJNOPVJK-UHFFFAOYSA-N
XLogP2.71
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111201608
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide
CID 111071172
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111202515
N-ethyl-3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111181509
N-ethyl-3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111216771
3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111215136
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111377728
N-ethyl-3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899980
3-[[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111175891
3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111377235
N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111846689

Frequently Asked Questions

What is the IUPAC name of 3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide (CID 111201650) is 3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1cccc(C/N=C(\NCC)NCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The InChIKey is KOGALQFJNOPVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-5-23-21(27)18-9-7-8-16(12-18)14-25-22(24-6-2)26-15-17-10-11-19(28-3)20(13-17)29-4/h7-13H,5-6,14-15H2,1-4H3,(H,23,27)(H2,24,25,26).
What are the key properties of 3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide has a molecular weight of 398.51 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 111201650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).