[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate

C17H19N3O3 — CID 30395339

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N(CCC#N)CCC#N)c1C
InChIInChI=1S/C17H19N3O3/c1-13-6-3-7-15(14(13)2)17(22)23-12-16(21)20(10-4-8-18)11-5-9-19/h3,6-7H,4-5,10-12H2,1-2H3
InChIKeyVEBRCWHHVCNICU-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.12
Rot. Bonds7

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate (PubChem CID 30395339) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate
PubChem CID30395339
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N(CCC#N)CCC#N)c1C
InChIInChI=1S/C17H19N3O3/c1-13-6-3-7-15(14(13)2)17(22)23-12-16(21)20(10-4-8-18)11-5-9-19/h3,6-7H,4-5,10-12H2,1-2H3
InChIKeyVEBRCWHHVCNICU-UHFFFAOYSA-N
XLogP2.12
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-bis(2-cyanoethyl)-2-(2,6-dimethylphenoxy)acetamide
CID 51142804
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752584
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569242
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate
CID 30177914
2-cyanoethyl 2-methylbenzoate
CID 123131097
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55562272
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 8022169
aminomethyl 2,3-dimethylbenzoate
CID 66871801
N-(2-cyanoethyl)-N-cyclopropyl-2,3-dimethylbenzamide
CID 54997264
[2-(ethoxycarbonylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572130
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572483
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55313361

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate (CID 30395339) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate is Cc1cccc(C(=O)OCC(=O)N(CCC#N)CCC#N)c1C.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate?
The InChIKey is VEBRCWHHVCNICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-13-6-3-7-15(14(13)2)17(22)23-12-16(21)20(10-4-8-18)11-5-9-19/h3,6-7H,4-5,10-12H2,1-2H3.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate has a molecular weight of 313.36 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 30395339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).