3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide

C23H30N4O2 — CID 172656164

IUPAC3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCn2nc(C)c(C)c2C)cc1NC(=O)C1CC=CCC1
InChIInChI=1S/C23H30N4O2/c1-15-10-11-20(14-21(15)25-23(29)19-8-6-5-7-9-19)22(28)24-12-13-27-18(4)16(2)17(3)26-27/h5-6,10-11,14,19H,7-9,12-13H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyBBMSVLNZPLKJLC-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.84
Rot. Bonds6

About 3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide

3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide (PubChem CID 172656164) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide
PubChem CID172656164
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCn2nc(C)c(C)c2C)cc1NC(=O)C1CC=CCC1
InChIInChI=1S/C23H30N4O2/c1-15-10-11-20(14-21(15)25-23(29)19-8-6-5-7-9-19)22(28)24-12-13-27-18(4)16(2)17(3)26-27/h5-6,10-11,14,19H,7-9,12-13H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyBBMSVLNZPLKJLC-UHFFFAOYSA-N
XLogP3.84
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide?
The IUPAC name of 3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide (CID 172656164) is 3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide?
The canonical SMILES for 3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide is Cc1ccc(C(=O)NCCn2nc(C)c(C)c2C)cc1NC(=O)C1CC=CCC1.
What is the InChIKey of 3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide?
The InChIKey is BBMSVLNZPLKJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-15-10-11-20(14-21(15)25-23(29)19-8-6-5-7-9-19)22(28)24-12-13-27-18(4)16(2)17(3)26-27/h5-6,10-11,14,19H,7-9,12-13H2,1-4H3,(H,24,28)(H,25,29).
What are the key properties of 3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide?
3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide has a molecular weight of 394.52 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohex-3-ene-1-carbonylamino)-4-methyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 172656164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).