2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate

C22H28N2O5 — CID 3973914

IUPAC2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate
SMILESCOCCO/C(=N\CCc1ccc(OC)c(OC)c1)NC(=O)c1cccc(C)c1
InChIInChI=1S/C22H28N2O5/c1-16-6-5-7-18(14-16)21(25)24-22(29-13-12-26-2)23-11-10-17-8-9-19(27-3)20(15-17)28-4/h5-9,14-15H,10-13H2,1-4H3,(H,23,24,25)
InChIKeyYPPLOLRAAXJSFY-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.00
Rot. Bonds9

About 2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate

2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate (PubChem CID 3973914) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate.

Molecular Properties

Compound Name2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate
PubChem CID3973914
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate
SMILESCOCCO/C(=N\CCc1ccc(OC)c(OC)c1)NC(=O)c1cccc(C)c1
InChIInChI=1S/C22H28N2O5/c1-16-6-5-7-18(14-16)21(25)24-22(29-13-12-26-2)23-11-10-17-8-9-19(27-3)20(15-17)28-4/h5-9,14-15H,10-13H2,1-4H3,(H,23,24,25)
InChIKeyYPPLOLRAAXJSFY-UHFFFAOYSA-N
XLogP3.00
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methoxybenzoyl)carbamimidate
CID 7419564
2-ethoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methylbenzoyl)carbamimidate
CID 7264739
2-methylpropyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-carbonyl)carbamimidate
CID 7347954
N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-3-methylbenzamide
CID 17359975
ethyl N-(3-methoxybenzoyl)-N'-(2-methoxyethyl)carbamimidate
CID 7413412
3-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817596
N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111241425
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3-methylbenzamide
CID 108555406
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077752
2-methylpropyl N'-butan-2-yl-N-(3-methylbenzoyl)carbamimidate
CID 46126214
3-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058808
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 8833312

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate?
The IUPAC name of 2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate (CID 3973914) is 2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate.
What is the SMILES notation for 2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate?
The canonical SMILES for 2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate is COCCO/C(=N\CCc1ccc(OC)c(OC)c1)NC(=O)c1cccc(C)c1.
What is the InChIKey of 2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate?
The InChIKey is YPPLOLRAAXJSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-16-6-5-7-18(14-16)21(25)24-22(29-13-12-26-2)23-11-10-17-8-9-19(27-3)20(15-17)28-4/h5-9,14-15H,10-13H2,1-4H3,(H,23,24,25).
What are the key properties of 2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate?
2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate has a molecular weight of 400.48 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate is sourced from PubChem (CID 3973914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).