[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

C21H27N3O5 — CID 30423493

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)N(CCC#N)CCC#N)cc1OCC
InChIInChI=1S/C21H27N3O5/c1-3-5-14-28-18-9-8-17(15-19(18)27-4-2)21(26)29-16-20(25)24(12-6-10-22)13-7-11-23/h8-9,15H,3-7,12-14,16H2,1-2H3
InChIKeySTPFEERDZYCSDJ-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.08
Rot. Bonds13

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (PubChem CID 30423493) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
PubChem CID30423493
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)N(CCC#N)CCC#N)cc1OCC
InChIInChI=1S/C21H27N3O5/c1-3-5-14-28-18-9-8-17(15-19(18)27-4-2)21(26)29-16-20(25)24(12-6-10-22)13-7-11-23/h8-9,15H,3-7,12-14,16H2,1-2H3
InChIKeySTPFEERDZYCSDJ-UHFFFAOYSA-N
XLogP3.08
TPSA112.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2353432
2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate
CID 23423702
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904277
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 55326340
[2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 2540841
3-cyanopropyl 3-amino-4-ethoxybenzoate
CID 61321472
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 55316186
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501470
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55321609
ethyl 3,4-diethoxybenzoate
CID 586407
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 2540833

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (CID 30423493) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)N(CCC#N)CCC#N)cc1OCC.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is STPFEERDZYCSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-3-5-14-28-18-9-8-17(15-19(18)27-4-2)21(26)29-16-20(25)24(12-6-10-22)13-7-11-23/h8-9,15H,3-7,12-14,16H2,1-2H3.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 401.46 g/mol, XLogP of 3.08, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 30423493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).