methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate

C17H19N7O2 — CID 169346022

IUPACmethyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(NC=C(C#N)c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C17H19N7O2/c1-26-17(25)12-6-8-24(9-7-12)15-4-2-14(3-5-15)19-11-13(10-18)16-20-22-23-21-16/h2-5,11-12,19H,6-9H2,1H3,(H,20,21,22,23)
InChIKeyDLDDFZWITGVLBM-UHFFFAOYSA-N
MW353.39 g/mol
LogP1.57
Rot. Bonds5

About methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate

methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate (PubChem CID 169346022) has the molecular formula C17H19N7O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate
PubChem CID169346022
Molecular FormulaC17H19N7O2
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Namemethyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(NC=C(C#N)c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C17H19N7O2/c1-26-17(25)12-6-8-24(9-7-12)15-4-2-14(3-5-15)19-11-13(10-18)16-20-22-23-21-16/h2-5,11-12,19H,6-9H2,1H3,(H,20,21,22,23)
InChIKeyDLDDFZWITGVLBM-UHFFFAOYSA-N
XLogP1.57
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 169345263
3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344204
3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346568
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-[4-(3-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343911
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid
CID 168544756
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate (CID 169346022) is methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ccc(NC=C(C#N)c3nn[nH]n3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate?
The InChIKey is DLDDFZWITGVLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2/c1-26-17(25)12-6-8-24(9-7-12)15-4-2-14(3-5-15)19-11-13(10-18)16-20-22-23-21-16/h2-5,11-12,19H,6-9H2,1H3,(H,20,21,22,23).
What are the key properties of methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate?
methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate has a molecular weight of 353.39 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 169346022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).