[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate

C21H21N3O6 — CID 7626424

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C21H21N3O6/c1-28-17-9-15(10-18(11-17)29-2)21(27)23-12-20(26)30-13-19(25)24-16-5-3-14(4-6-16)7-8-22/h3-6,9-11H,7,12-13H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyRYNBWNWOKHNVSH-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.68
Rot. Bonds9

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (PubChem CID 7626424) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
PubChem CID7626424
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C21H21N3O6/c1-28-17-9-15(10-18(11-17)29-2)21(27)23-12-20(26)30-13-19(25)24-16-5-3-14(4-6-16)7-8-22/h3-6,9-11H,7,12-13H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyRYNBWNWOKHNVSH-UHFFFAOYSA-N
XLogP1.68
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate with MolForge

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 28565443
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 42963634
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7605174
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 9345710
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7604330
[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 3623294
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 55314344
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7605088
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7605031
4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide
CID 26374575
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882526

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (CID 7626424) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The InChIKey is RYNBWNWOKHNVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-28-17-9-15(10-18(11-17)29-2)21(27)23-12-20(26)30-13-19(25)24-16-5-3-14(4-6-16)7-8-22/h3-6,9-11H,7,12-13H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate has a molecular weight of 411.41 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 7626424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).