tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate

C16H19N7O2 — CID 169344638

IUPACtert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate
SMILESCc1cc(NC=C(C#N)c2nn[nH]n2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19N7O2/c1-10-7-12(18-9-11(8-17)14-20-22-23-21-14)5-6-13(10)19-15(24)25-16(2,3)4/h5-7,9,18H,1-4H3,(H,19,24)(H,20,21,22,23)
InChIKeyOKVYWLLEYDJMDG-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate

tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate (PubChem CID 169344638) has the molecular formula C16H19N7O2 and a molecular weight of 341.38 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate
PubChem CID169344638
Molecular FormulaC16H19N7O2
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Nametert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate
SMILESCc1cc(NC=C(C#N)c2nn[nH]n2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19N7O2/c1-10-7-12(18-9-11(8-17)14-20-22-23-21-14)5-6-13(10)19-15(24)25-16(2,3)4/h5-7,9,18H,1-4H3,(H,19,24)(H,20,21,22,23)
InChIKeyOKVYWLLEYDJMDG-UHFFFAOYSA-N
XLogP2.83
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342388
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate
CID 169342769
tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate
CID 169346051
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911
tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169344861
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate
CID 169344173
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
CID 169346229

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate (CID 169344638) is tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate is Cc1cc(NC=C(C#N)c2nn[nH]n2)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate?
The InChIKey is OKVYWLLEYDJMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2/c1-10-7-12(18-9-11(8-17)14-20-22-23-21-14)5-6-13(10)19-15(24)25-16(2,3)4/h5-7,9,18H,1-4H3,(H,19,24)(H,20,21,22,23).
What are the key properties of tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate?
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate has a molecular weight of 341.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate is sourced from PubChem (CID 169344638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).