[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

C23H25NO4 — CID 2469247

IUPAC[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCCCN(CC1CC1)C(=O)COC(=O)c1oc2c(ccc3ccccc32)c1C
InChIInChI=1S/C23H25NO4/c1-3-12-24(13-16-8-9-16)20(25)14-27-23(26)21-15(2)18-11-10-17-6-4-5-7-19(17)22(18)28-21/h4-7,10-11,16H,3,8-9,12-14H2,1-2H3
InChIKeyQWTADRJKICMMPE-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.70
Rot. Bonds7

About [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (PubChem CID 2469247) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
PubChem CID2469247
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCCCN(CC1CC1)C(=O)COC(=O)c1oc2c(ccc3ccccc32)c1C
InChIInChI=1S/C23H25NO4/c1-3-12-24(13-16-8-9-16)20(25)14-27-23(26)21-15(2)18-11-10-17-6-4-5-7-19(17)22(18)28-21/h4-7,10-11,16H,3,8-9,12-14H2,1-2H3
InChIKeyQWTADRJKICMMPE-UHFFFAOYSA-N
XLogP4.70
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The IUPAC name of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (CID 2469247) is [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.
What is the SMILES notation for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The canonical SMILES for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate is CCCN(CC1CC1)C(=O)COC(=O)c1oc2c(ccc3ccccc32)c1C.
What is the InChIKey of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The InChIKey is QWTADRJKICMMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-3-12-24(13-16-8-9-16)20(25)14-27-23(26)21-15(2)18-11-10-17-6-4-5-7-19(17)22(18)28-21/h4-7,10-11,16H,3,8-9,12-14H2,1-2H3.
What are the key properties of [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate is sourced from PubChem (CID 2469247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).