4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide

C21H30N4O3 — CID 25163781

IUPAC4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)NCCCn2nc(C)cc2C)cc1
InChIInChI=1S/C21H30N4O3/c1-4-5-13-28-19-9-7-18(8-10-19)21(27)23-15-20(26)22-11-6-12-25-17(3)14-16(2)24-25/h7-10,14H,4-6,11-13,15H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyXPVPAAOFPYTTBO-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.62
Rot. Bonds11

About 4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide

4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide (PubChem CID 25163781) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide
PubChem CID25163781
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)NCCCn2nc(C)cc2C)cc1
InChIInChI=1S/C21H30N4O3/c1-4-5-13-28-19-9-7-18(8-10-19)21(27)23-15-20(26)22-11-6-12-25-17(3)14-16(2)24-25/h7-10,14H,4-6,11-13,15H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyXPVPAAOFPYTTBO-UHFFFAOYSA-N
XLogP2.62
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide (CID 25163781) is 4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide is CCCCOc1ccc(C(=O)NCC(=O)NCCCn2nc(C)cc2C)cc1.
What is the InChIKey of 4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide?
The InChIKey is XPVPAAOFPYTTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-4-5-13-28-19-9-7-18(8-10-19)21(27)23-15-20(26)22-11-6-12-25-17(3)14-16(2)24-25/h7-10,14H,4-6,11-13,15H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of 4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide?
4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide has a molecular weight of 386.50 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 25163781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).