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

C15H17N7O2 — CID 169342375

IUPACtert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C15H17N7O2/c1-15(2,3)24-14(23)18-12-6-4-11(5-7-12)17-9-10(8-16)13-19-21-22-20-13/h4-7,9,17H,1-3H3,(H,18,23)(H,19,20,21,22)
InChIKeyCCGMXQGNLFDGQH-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.52
Rot. Bonds4

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

tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate (PubChem CID 169342375) has the molecular formula C15H17N7O2 and a molecular weight of 327.35 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
PubChem CID169342375
Molecular FormulaC15H17N7O2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Nametert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C15H17N7O2/c1-15(2,3)24-14(23)18-12-6-4-11(5-7-12)17-9-10(8-16)13-19-21-22-20-13/h4-7,9,17H,1-3H3,(H,18,23)(H,19,20,21,22)
InChIKeyCCGMXQGNLFDGQH-UHFFFAOYSA-N
XLogP2.52
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.52
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

methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342388
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate
CID 169344638
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
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
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169344861
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide
CID 169344492
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate (CID 169342375) is tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC=C(C#N)c2nn[nH]n2)cc1.
What is the InChIKey of tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate?
The InChIKey is CCGMXQGNLFDGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O2/c1-15(2,3)24-14(23)18-12-6-4-11(5-7-12)17-9-10(8-16)13-19-21-22-20-13/h4-7,9,17H,1-3H3,(H,18,23)(H,19,20,21,22).
What are the key properties of tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate?
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate has a molecular weight of 327.35 g/mol, XLogP of 2.52, 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]phenyl]carbamate is sourced from PubChem (CID 169342375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).