3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide

C22H26N4O2 — CID 39990286

IUPAC3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)c3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C22H26N4O2/c1-28-21-8-6-20(7-9-21)26-14-12-25(13-15-26)11-3-10-24-22(27)19-5-2-4-18(16-19)17-23/h2,4-9,16H,3,10-15H2,1H3,(H,24,27)
InChIKeyMNDPMTNHIVTCBR-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.51
Rot. Bonds7

About 3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide

3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide (PubChem CID 39990286) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
PubChem CID39990286
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)c3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C22H26N4O2/c1-28-21-8-6-20(7-9-21)26-14-12-25(13-15-26)11-3-10-24-22(27)19-5-2-4-18(16-19)17-23/h2,4-9,16H,3,10-15H2,1H3,(H,24,27)
InChIKeyMNDPMTNHIVTCBR-UHFFFAOYSA-N
XLogP2.51
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide?
The IUPAC name of 3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide (CID 39990286) is 3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide.
What is the SMILES notation for 3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide?
The canonical SMILES for 3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide is COc1ccc(N2CCN(CCCNC(=O)c3cccc(C#N)c3)CC2)cc1.
What is the InChIKey of 3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide?
The InChIKey is MNDPMTNHIVTCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-28-21-8-6-20(7-9-21)26-14-12-25(13-15-26)11-3-10-24-22(27)19-5-2-4-18(16-19)17-23/h2,4-9,16H,3,10-15H2,1H3,(H,24,27).
What are the key properties of 3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide?
3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide has a molecular weight of 378.48 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide is sourced from PubChem (CID 39990286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).