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

C20H26N4O3 — CID 111071172

IUPAC3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(C/N=C(\N)NCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H26N4O3/c1-4-22-19(25)16-7-5-6-14(10-16)12-23-20(21)24-13-15-8-9-17(26-2)18(11-15)27-3/h5-11H,4,12-13H2,1-3H3,(H,22,25)(H3,21,23,24)
InChIKeyYYMGHFZISITLKI-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.06
Rot. Bonds8

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

3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide (PubChem CID 111071172) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide
PubChem CID111071172
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(C/N=C(\N)NCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H26N4O3/c1-4-22-19(25)16-7-5-6-14(10-16)12-23-20(21)24-13-15-8-9-17(26-2)18(11-15)27-3/h5-11H,4,12-13H2,1-3H3,(H,22,25)(H3,21,23,24)
InChIKeyYYMGHFZISITLKI-UHFFFAOYSA-N
XLogP2.06
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.06
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-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111058671
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111201650
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111201608
3-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058808
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111042731
3-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 82545918
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111241462
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064484
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071113
2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide
CID 111032102
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111202515
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111071184

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide (CID 111071172) is 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1cccc(C/N=C(\N)NCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide?
The InChIKey is YYMGHFZISITLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-4-22-19(25)16-7-5-6-14(10-16)12-23-20(21)24-13-15-8-9-17(26-2)18(11-15)27-3/h5-11H,4,12-13H2,1-3H3,(H,22,25)(H3,21,23,24).
What are the key properties of 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide?
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide has a molecular weight of 370.45 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 111071172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).