N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide

C20H24N4O5 — CID 3558029

IUPACN-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide
SMILESCOCCCN(CCC(=O)NCc1ccc2c(c1)OCO2)C(=O)c1cnccn1
InChIInChI=1S/C20H24N4O5/c1-27-10-2-8-24(20(26)16-13-21-6-7-22-16)9-5-19(25)23-12-15-3-4-17-18(11-15)29-14-28-17/h3-4,6-7,11,13H,2,5,8-10,12,14H2,1H3,(H,23,25)
InChIKeyRYUVCCUFPZTNDQ-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.39
Rot. Bonds10

About N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide

N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide (PubChem CID 3558029) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide
PubChem CID3558029
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC NameN-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide
SMILESCOCCCN(CCC(=O)NCc1ccc2c(c1)OCO2)C(=O)c1cnccn1
InChIInChI=1S/C20H24N4O5/c1-27-10-2-8-24(20(26)16-13-21-6-7-22-16)9-5-19(25)23-12-15-3-4-17-18(11-15)29-14-28-17/h3-4,6-7,11,13H,2,5,8-10,12,14H2,1H3,(H,23,25)
InChIKeyRYUVCCUFPZTNDQ-UHFFFAOYSA-N
XLogP1.39
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113117101
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-N-(3-ethoxypropyl)pyrazine-2-carboxamide
CID 4087025
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide
CID 3669246
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-methoxypropyl)pyridine-3,5-dicarboxamide
CID 109103588
4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 109206048
N-(2-methoxyethyl)-N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]pyrazine-2-carboxamide
CID 42783356
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 42783180
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109251873
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 18077783
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
N-benzyl-N-[3-(benzylamino)-3-oxopropyl]pyrazine-2-carboxamide
CID 4143775

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide (CID 3558029) is N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide is COCCCN(CCC(=O)NCc1ccc2c(c1)OCO2)C(=O)c1cnccn1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide?
The InChIKey is RYUVCCUFPZTNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-27-10-2-8-24(20(26)16-13-21-6-7-22-16)9-5-19(25)23-12-15-3-4-17-18(11-15)29-14-28-17/h3-4,6-7,11,13H,2,5,8-10,12,14H2,1H3,(H,23,25).
What are the key properties of N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide?
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 1.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide is sourced from PubChem (CID 3558029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).