N-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide

C24H27N3O3 — CID 155528699

IUPACN-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12
InChIInChI=1S/C24H27N3O3/c1-3-27(4-2)12-11-25-24(28)19-16-21(26-20-8-6-5-7-18(19)20)17-9-10-22-23(15-17)30-14-13-29-22/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,28)
InChIKeyJYHSBGWMJFAKPH-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.74
Rot. Bonds7

About N-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide

N-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide (PubChem CID 155528699) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
PubChem CID155528699
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12
InChIInChI=1S/C24H27N3O3/c1-3-27(4-2)12-11-25-24(28)19-16-21(26-20-8-6-5-7-18(19)20)17-9-10-22-23(15-17)30-14-13-29-22/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,28)
InChIKeyJYHSBGWMJFAKPH-UHFFFAOYSA-N
XLogP3.74
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide (CID 155528699) is N-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide is CCN(CC)CCNC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide?
The InChIKey is JYHSBGWMJFAKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-3-27(4-2)12-11-25-24(28)19-16-21(26-20-8-6-5-7-18(19)20)17-9-10-22-23(15-17)30-14-13-29-22/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide?
N-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide is sourced from PubChem (CID 155528699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).