propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate

C24H26N6O3 — CID 55469753

IUPACpropan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate
SMILESCc1ccc(N(CCC#N)C(=O)Cn2nnc(-c3cccc(C(=O)OC(C)C)c3)n2)cc1C
InChIInChI=1S/C24H26N6O3/c1-16(2)33-24(32)20-8-5-7-19(14-20)23-26-28-30(27-23)15-22(31)29(12-6-11-25)21-10-9-17(3)18(4)13-21/h5,7-10,13-14,16H,6,12,15H2,1-4H3
InChIKeyMXNVMWQJBXHEAD-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.47
Rot. Bonds8

About propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate

propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate (PubChem CID 55469753) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate
PubChem CID55469753
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Namepropan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate
SMILESCc1ccc(N(CCC#N)C(=O)Cn2nnc(-c3cccc(C(=O)OC(C)C)c3)n2)cc1C
InChIInChI=1S/C24H26N6O3/c1-16(2)33-24(32)20-8-5-7-19(14-20)23-26-28-30(27-23)15-22(31)29(12-6-11-25)21-10-9-17(3)18(4)13-21/h5,7-10,13-14,16H,6,12,15H2,1-4H3
InChIKeyMXNVMWQJBXHEAD-UHFFFAOYSA-N
XLogP3.47
TPSA114.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate?
The IUPAC name of propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate (CID 55469753) is propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate is Cc1ccc(N(CCC#N)C(=O)Cn2nnc(-c3cccc(C(=O)OC(C)C)c3)n2)cc1C.
What is the InChIKey of propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate?
The InChIKey is MXNVMWQJBXHEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-16(2)33-24(32)20-8-5-7-19(14-20)23-26-28-30(27-23)15-22(31)29(12-6-11-25)21-10-9-17(3)18(4)13-21/h5,7-10,13-14,16H,6,12,15H2,1-4H3.
What are the key properties of propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate?
propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate has a molecular weight of 446.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]tetrazol-5-yl]benzoate is sourced from PubChem (CID 55469753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).