N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide

C20H22N4O4 — CID 3669246

IUPACN-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N(CCC(=O)NCc2ccc3c(c2)OCO3)C2CC2)cn1
InChIInChI=1S/C20H22N4O4/c1-13-9-22-16(11-21-13)20(26)24(15-3-4-15)7-6-19(25)23-10-14-2-5-17-18(8-14)28-12-27-17/h2,5,8-9,11,15H,3-4,6-7,10,12H2,1H3,(H,23,25)
InChIKeyASMPFSGZFMBJMN-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.82
Rot. Bonds7

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

N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide (PubChem CID 3669246) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide
PubChem CID3669246
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N(CCC(=O)NCc2ccc3c(c2)OCO3)C2CC2)cn1
InChIInChI=1S/C20H22N4O4/c1-13-9-22-16(11-21-13)20(26)24(15-3-4-15)7-6-19(25)23-10-14-2-5-17-18(8-14)28-12-27-17/h2,5,8-9,11,15H,3-4,6-7,10,12H2,1H3,(H,23,25)
InChIKeyASMPFSGZFMBJMN-UHFFFAOYSA-N
XLogP1.82
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-2-methylfuran-3-carboxamide
CID 4119534
N-cyclopropyl-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-5-methylpyrazine-2-carboxamide
CID 42783081
N-cyclopropyl-5-methyl-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]pyrazine-2-carboxamide
CID 5054791
N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 3558029
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide
CID 3397094
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-methylpyridine-3-carboxamide
CID 81228237
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1H-pyrrol-3-yl)acetamide
CID 112522048
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide
CID 7316037

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide (CID 3669246) is N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)N(CCC(=O)NCc2ccc3c(c2)OCO3)C2CC2)cn1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide?
The InChIKey is ASMPFSGZFMBJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-13-9-22-16(11-21-13)20(26)24(15-3-4-15)7-6-19(25)23-10-14-2-5-17-18(8-14)28-12-27-17/h2,5,8-9,11,15H,3-4,6-7,10,12H2,1H3,(H,23,25).
What are the key properties of N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide?
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-cyclopropyl-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 3669246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).