3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide

C22H30N4O3 — CID 111296059

IUPAC3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CN/C(=N\C)N(C)Cc2ccc(OC)cc2OC)c1
InChIInChI=1S/C22H30N4O3/c1-6-24-21(27)17-9-7-8-16(12-17)14-25-22(23-2)26(3)15-18-10-11-19(28-4)13-20(18)29-5/h7-13H,6,14-15H2,1-5H3,(H,23,25)(H,24,27)
InChIKeyFHSOBBGBYFYVKC-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.66
Rot. Bonds8

About 3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide

3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide (PubChem CID 111296059) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
PubChem CID111296059
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CN/C(=N\C)N(C)Cc2ccc(OC)cc2OC)c1
InChIInChI=1S/C22H30N4O3/c1-6-24-21(27)17-9-7-8-16(12-17)14-25-22(23-2)26(3)15-18-10-11-19(28-4)13-20(18)29-5/h7-13H,6,14-15H2,1-5H3,(H,23,25)(H,24,27)
InChIKeyFHSOBBGBYFYVKC-UHFFFAOYSA-N
XLogP2.66
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
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-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111297362
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111297053
1-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111296873
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950852
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111296515
2-[3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984246
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-dimethylguanidine
CID 111297321
N-butan-2-yl-4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111296061
N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111296586
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297320
N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111297069
3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111288880

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide (CID 111296059) is 3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1cccc(CN/C(=N\C)N(C)Cc2ccc(OC)cc2OC)c1.
What is the InChIKey of 3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The InChIKey is FHSOBBGBYFYVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-6-24-21(27)17-9-7-8-16(12-17)14-25-22(23-2)26(3)15-18-10-11-19(28-4)13-20(18)29-5/h7-13H,6,14-15H2,1-5H3,(H,23,25)(H,24,27).
What are the key properties of 3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide has a molecular weight of 398.51 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 111296059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).