tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate

C20H26N8O2 — CID 169342694

IUPACtert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)OC(C)(C)C)c(NC=C(C#N)c3nn[nH]n3)c2)CC1
InChIInChI=1S/C20H26N8O2/c1-20(2,3)30-19(29)16-6-5-15(28-9-7-27(4)8-10-28)11-17(16)22-13-14(12-21)18-23-25-26-24-18/h5-6,11,13,22H,7-10H2,1-4H3,(H,23,24,25,26)
InChIKeyRGJMJZHKPICYEX-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.88
Rot. Bonds5

About tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate

tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 169342694) has the molecular formula C20H26N8O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID169342694
Molecular FormulaC20H26N8O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Nametert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)OC(C)(C)C)c(NC=C(C#N)c3nn[nH]n3)c2)CC1
InChIInChI=1S/C20H26N8O2/c1-20(2,3)30-19(29)16-6-5-15(28-9-7-27(4)8-10-28)11-17(16)22-13-14(12-21)18-23-25-26-24-18/h5-6,11,13,22H,7-10H2,1-4H3,(H,23,24,25,26)
InChIKeyRGJMJZHKPICYEX-UHFFFAOYSA-N
XLogP1.88
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate with MolForge

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Related Compounds

tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 169356250
3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346961
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate
CID 169346749
tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169344861
tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoroanilino]piperidine-1-carboxylate
CID 169345697
3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346682
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate
CID 169342769
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate
CID 169343746
methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate
CID 169343982
methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate
CID 169346022
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911
3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343936

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate (CID 169342694) is tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate is CN1CCN(c2ccc(C(=O)OC(C)(C)C)c(NC=C(C#N)c3nn[nH]n3)c2)CC1.
What is the InChIKey of tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is RGJMJZHKPICYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O2/c1-20(2,3)30-19(29)16-6-5-15(28-9-7-27(4)8-10-28)11-17(16)22-13-14(12-21)18-23-25-26-24-18/h5-6,11,13,22H,7-10H2,1-4H3,(H,23,24,25,26).
What are the key properties of tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate?
tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 410.48 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 169342694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).