N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide

C23H22N6O2 — CID 46423867

IUPACN-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)Nc1ccc(-c2nnnn2C2CC2)cc1
InChIInChI=1S/C23H22N6O2/c30-21(14-3-15-1-4-17(5-2-15)23(31)25-19-10-11-19)24-18-8-6-16(7-9-18)22-26-27-28-29(22)20-12-13-20/h1-9,14,19-20H,10-13H2,(H,24,30)(H,25,31)/b14-3+
InChIKeyIVDSRIYEXPGCKE-LZWSPWQCSA-N
MW414.47 g/mol
LogP3.22
Rot. Bonds7

About N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide

N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide (PubChem CID 46423867) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide
PubChem CID46423867
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC NameN-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)Nc1ccc(-c2nnnn2C2CC2)cc1
InChIInChI=1S/C23H22N6O2/c30-21(14-3-15-1-4-17(5-2-15)23(31)25-19-10-11-19)24-18-8-6-16(7-9-18)22-26-27-28-29(22)20-12-13-20/h1-9,14,19-20H,10-13H2,(H,24,30)(H,25,31)/b14-3+
InChIKeyIVDSRIYEXPGCKE-LZWSPWQCSA-N
XLogP3.22
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide (CID 46423867) is N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide is O=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)Nc1ccc(-c2nnnn2C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is IVDSRIYEXPGCKE-LZWSPWQCSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-21(14-3-15-1-4-17(5-2-15)23(31)25-19-10-11-19)24-18-8-6-16(7-9-18)22-26-27-28-29(22)20-12-13-20/h1-9,14,19-20H,10-13H2,(H,24,30)(H,25,31)/b14-3+.
What are the key properties of N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide?
N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 414.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-[4-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 46423867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).