N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide

C21H26N4O3 — CID 127027739

IUPACN-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide
SMILESO=C(NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1
InChIInChI=1S/C21H26N4O3/c26-21(18-4-7-22-8-5-18)23-6-1-9-24-10-12-25(13-11-24)15-17-2-3-19-20(14-17)28-16-27-19/h2-5,7-8,14H,1,6,9-13,15-16H2,(H,23,26)
InChIKeyGQPZNEKXJZVZFM-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.75
Rot. Bonds7

About N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide

N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide (PubChem CID 127027739) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide
PubChem CID127027739
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide
SMILESO=C(NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1
InChIInChI=1S/C21H26N4O3/c26-21(18-4-7-22-8-5-18)23-6-1-9-24-10-12-25(13-11-24)15-17-2-3-19-20(14-17)28-16-27-19/h2-5,7-8,14H,1,6,9-13,15-16H2,(H,23,26)
InChIKeyGQPZNEKXJZVZFM-UHFFFAOYSA-N
XLogP1.75
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide (CID 127027739) is N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide is O=C(NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1.
What is the InChIKey of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide?
The InChIKey is GQPZNEKXJZVZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-21(18-4-7-22-8-5-18)23-6-1-9-24-10-12-25(13-11-24)15-17-2-3-19-20(14-17)28-16-27-19/h2-5,7-8,14H,1,6,9-13,15-16H2,(H,23,26).
What are the key properties of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide?
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 127027739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).