N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide

C20H24N4O3 — CID 127041966

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
SMILESO=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1
InChIInChI=1S/C20H24N4O3/c25-20(17-3-5-21-6-4-17)22-7-8-23-9-11-24(12-10-23)14-16-1-2-18-19(13-16)27-15-26-18/h1-6,13H,7-12,14-15H2,(H,22,25)
InChIKeyAFEFYNVGNSQAFG-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.36
Rot. Bonds6

About N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide (PubChem CID 127041966) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
PubChem CID127041966
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
SMILESO=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1
InChIInChI=1S/C20H24N4O3/c25-20(17-3-5-21-6-4-17)22-7-8-23-9-11-24(12-10-23)14-16-1-2-18-19(13-16)27-15-26-18/h1-6,13H,7-12,14-15H2,(H,22,25)
InChIKeyAFEFYNVGNSQAFG-UHFFFAOYSA-N
XLogP1.36
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide (CID 127041966) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide is O=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccncc1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?
The InChIKey is AFEFYNVGNSQAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-20(17-3-5-21-6-4-17)22-7-8-23-9-11-24(12-10-23)14-16-1-2-18-19(13-16)27-15-26-18/h1-6,13H,7-12,14-15H2,(H,22,25).
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide has a molecular weight of 368.44 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 127041966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).