8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one

C22H26N2O4 — CID 70473425

IUPAC8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(CCc1ccc2c(c1)OCO2)NCC(O)c1cccc2c1NC(=O)CC2
InChIInChI=1S/C22H26N2O4/c1-14(5-6-15-7-9-19-20(11-15)28-13-27-19)23-12-18(25)17-4-2-3-16-8-10-21(26)24-22(16)17/h2-4,7,9,11,14,18,23,25H,5-6,8,10,12-13H2,1H3,(H,24,26)
InChIKeyRCQCEEOXXMPPEX-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.94
Rot. Bonds7

About 8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one

8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 70473425) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID70473425
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(CCc1ccc2c(c1)OCO2)NCC(O)c1cccc2c1NC(=O)CC2
InChIInChI=1S/C22H26N2O4/c1-14(5-6-15-7-9-19-20(11-15)28-13-27-19)23-12-18(25)17-4-2-3-16-8-10-21(26)24-22(16)17/h2-4,7,9,11,14,18,23,25H,5-6,8,10,12-13H2,1H3,(H,24,26)
InChIKeyRCQCEEOXXMPPEX-UHFFFAOYSA-N
XLogP2.94
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide
CID 60926380
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
N'-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 119164692
3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
CID 122030769
N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide
CID 21326372
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine
CID 103903591
4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine
CID 106395340
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine
CID 103786905
4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine
CID 119164824
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414

Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one (CID 70473425) is 8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one is CC(CCc1ccc2c(c1)OCO2)NCC(O)c1cccc2c1NC(=O)CC2.
What is the InChIKey of 8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is RCQCEEOXXMPPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(5-6-15-7-9-19-20(11-15)28-13-27-19)23-12-18(25)17-4-2-3-16-8-10-21(26)24-22(16)17/h2-4,7,9,11,14,18,23,25H,5-6,8,10,12-13H2,1H3,(H,24,26).
What are the key properties of 8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one?
8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 382.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 70473425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).