4-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide

C27H32N4O2 — CID 91800615

IUPAC4-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide
SMILESCc1cccnc1CN1CCN(CCCOc2ccc(-c3ccc(C(N)=O)cc3)cc2)CC1
InChIInChI=1S/C27H32N4O2/c1-21-4-2-13-29-26(21)20-31-17-15-30(16-18-31)14-3-19-33-25-11-9-23(10-12-25)22-5-7-24(8-6-22)27(28)32/h2,4-13H,3,14-20H2,1H3,(H2,28,32)
InChIKeyLOPOCRKZBKUVLV-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.74
Rot. Bonds9

About 4-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide

4-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide (PubChem CID 91800615) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide
PubChem CID91800615
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name4-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide
SMILESCc1cccnc1CN1CCN(CCCOc2ccc(-c3ccc(C(N)=O)cc3)cc2)CC1
InChIInChI=1S/C27H32N4O2/c1-21-4-2-13-29-26(21)20-31-17-15-30(16-18-31)14-3-19-33-25-11-9-23(10-12-25)22-5-7-24(8-6-22)27(28)32/h2,4-13H,3,14-20H2,1H3,(H2,28,32)
InChIKeyLOPOCRKZBKUVLV-UHFFFAOYSA-N
XLogP3.74
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
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-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide?
The IUPAC name of 4-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide (CID 91800615) is 4-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide.
What is the SMILES notation for 4-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide?
The canonical SMILES for 4-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide is Cc1cccnc1CN1CCN(CCCOc2ccc(-c3ccc(C(N)=O)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide?
The InChIKey is LOPOCRKZBKUVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-21-4-2-13-29-26(21)20-31-17-15-30(16-18-31)14-3-19-33-25-11-9-23(10-12-25)22-5-7-24(8-6-22)27(28)32/h2,4-13H,3,14-20H2,1H3,(H2,28,32).
What are the key properties of 4-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide?
4-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide has a molecular weight of 444.58 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propoxy]phenyl]benzamide is sourced from PubChem (CID 91800615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).