methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate

C19H24N8O4 — CID 169344173

IUPACmethyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCNC(=O)OC(C)(C)C)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C19H24N8O4/c1-19(2,3)31-18(29)22-8-7-21-14-6-5-12(17(28)30-4)9-15(14)23-11-13(10-20)16-24-26-27-25-16/h5-6,9,11,21,23H,7-8H2,1-4H3,(H,22,29)(H,24,25,26,27)
InChIKeyNXFUDSXYKXIZCI-UHFFFAOYSA-N
MW428.45 g/mol
LogP1.90
Rot. Bonds8

About methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate

methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate (PubChem CID 169344173) has the molecular formula C19H24N8O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate
PubChem CID169344173
Molecular FormulaC19H24N8O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Namemethyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCNC(=O)OC(C)(C)C)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C19H24N8O4/c1-19(2,3)31-18(29)22-8-7-21-14-6-5-12(17(28)30-4)9-15(14)23-11-13(10-20)16-24-26-27-25-16/h5-6,9,11,21,23H,7-8H2,1-4H3,(H,22,29)(H,24,25,26,27)
InChIKeyNXFUDSXYKXIZCI-UHFFFAOYSA-N
XLogP1.90
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169345177
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate
CID 169344638
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]-4-fluorophenyl]carbamate
CID 169342769
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate
CID 169345882
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342388
tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 169342694
methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169344128
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-fluoro-N-methylbenzamide
CID 169346501

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate?
The IUPAC name of methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate (CID 169344173) is methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate.
What is the SMILES notation for methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate?
The canonical SMILES for methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate is COC(=O)c1ccc(NCCNC(=O)OC(C)(C)C)c(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate?
The InChIKey is NXFUDSXYKXIZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O4/c1-19(2,3)31-18(29)22-8-7-21-14-6-5-12(17(28)30-4)9-15(14)23-11-13(10-20)16-24-26-27-25-16/h5-6,9,11,21,23H,7-8H2,1-4H3,(H,22,29)(H,24,25,26,27).
What are the key properties of methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate?
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate has a molecular weight of 428.45 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate is sourced from PubChem (CID 169344173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).