N-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide

C20H16ClN7O — CID 169345470

IUPACN-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C=Cc2ccc(Cl)cc2)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C20H16ClN7O/c1-13(29)24-18-9-6-15(5-2-14-3-7-17(21)8-4-14)19(10-18)23-12-16(11-22)20-25-27-28-26-20/h2-10,12,23H,1H3,(H,24,29)(H,25,26,27,28)
InChIKeyUZUDBJAYQHWCMW-UHFFFAOYSA-N
MW405.85 g/mol
LogP3.96
Rot. Bonds6

About N-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide

N-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide (PubChem CID 169345470) has the molecular formula C20H16ClN7O and a molecular weight of 405.85 g/mol. Its IUPAC name is N-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
PubChem CID169345470
Molecular FormulaC20H16ClN7O
Molecular Weight405.85 g/mol
Exact Mass405.11
IUPAC NameN-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C=Cc2ccc(Cl)cc2)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C20H16ClN7O/c1-13(29)24-18-9-6-15(5-2-14-3-7-17(21)8-4-14)19(10-18)23-12-16(11-22)20-25-27-28-26-20/h2-10,12,23H,1H3,(H,24,29)(H,25,26,27,28)
InChIKeyUZUDBJAYQHWCMW-UHFFFAOYSA-N
XLogP3.96
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide (CID 169345470) is N-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide is CC(=O)Nc1ccc(C=Cc2ccc(Cl)cc2)c(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of N-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide?
The InChIKey is UZUDBJAYQHWCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7O/c1-13(29)24-18-9-6-15(5-2-14-3-7-17(21)8-4-14)19(10-18)23-12-16(11-22)20-25-27-28-26-20/h2-10,12,23H,1H3,(H,24,29)(H,25,26,27,28).
What are the key properties of N-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide?
N-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide has a molecular weight of 405.85 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chlorophenyl)ethenyl]-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide is sourced from PubChem (CID 169345470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).