N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide

C25H33N5O5 — CID 4087025

IUPACN-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide
SMILESCCOCCCN(CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(=O)c1cnccn1
InChIInChI=1S/C25H33N5O5/c1-2-33-15-3-9-30(25(32)21-17-26-7-8-27-21)10-6-24(31)29-13-11-28(12-14-29)18-20-4-5-22-23(16-20)35-19-34-22/h4-5,7-8,16-17H,2-3,6,9-15,18-19H2,1H3
InChIKeyPFLGBQNVAIYFMS-UHFFFAOYSA-N
MW483.57 g/mol
LogP1.81
Rot. Bonds11

About N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide

N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide (PubChem CID 4087025) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide
PubChem CID4087025
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC NameN-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide
SMILESCCOCCCN(CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(=O)c1cnccn1
InChIInChI=1S/C25H33N5O5/c1-2-33-15-3-9-30(25(32)21-17-26-7-8-27-21)10-6-24(31)29-13-11-28(12-14-29)18-20-4-5-22-23(16-20)35-19-34-22/h4-5,7-8,16-17H,2-3,6,9-15,18-19H2,1H3
InChIKeyPFLGBQNVAIYFMS-UHFFFAOYSA-N
XLogP1.81
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-N-propylpyrazine-2-carboxamide
CID 3484696
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 3558029
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide
CID 42783371
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-pentylpyrazine-2-carboxamide
CID 3593463
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 42783180
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]pyrazine-2-carboxamide
CID 71788484
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide
CID 53336001
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 23971811
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19293157

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide (CID 4087025) is N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide is CCOCCCN(CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(=O)c1cnccn1.
What is the InChIKey of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide?
The InChIKey is PFLGBQNVAIYFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-2-33-15-3-9-30(25(32)21-17-26-7-8-27-21)10-6-24(31)29-13-11-28(12-14-29)18-20-4-5-22-23(16-20)35-19-34-22/h4-5,7-8,16-17H,2-3,6,9-15,18-19H2,1H3.
What are the key properties of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide?
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 1.81, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide is sourced from PubChem (CID 4087025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).