8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride

C22H28Cl2N2O4 — CID 70509615

IUPAC8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCOc1ccc(CCNC(C)C(O)c2cc(Cl)c3c(c2)CCC(=O)N3)cc1OC.Cl
InChIInChI=1S/C22H27ClN2O4.ClH/c1-13(24-9-8-14-4-6-18(28-2)19(10-14)29-3)22(27)16-11-15-5-7-20(26)25-21(15)17(23)12-16;/h4,6,10-13,22,24,27H,5,7-9H2,1-3H3,(H,25,26);1H
InChIKeyPFGGZZBUXONDQU-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.92
Rot. Bonds8

About 8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride

8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (PubChem CID 70509615) has the molecular formula C22H28Cl2N2O4 and a molecular weight of 455.38 g/mol. Its IUPAC name is 8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
PubChem CID70509615
Molecular FormulaC22H28Cl2N2O4
Molecular Weight455.38 g/mol
Exact Mass454.14
IUPAC Name8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCOc1ccc(CCNC(C)C(O)c2cc(Cl)c3c(c2)CCC(=O)N3)cc1OC.Cl
InChIInChI=1S/C22H27ClN2O4.ClH/c1-13(24-9-8-14-4-6-18(28-2)19(10-14)29-3)22(27)16-11-15-5-7-20(26)25-21(15)17(23)12-16;/h4,6,10-13,22,24,27H,5,7-9H2,1-3H3,(H,25,26);1H
InChIKeyPFGGZZBUXONDQU-UHFFFAOYSA-N
XLogP3.92
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-6-[2-[1-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 70509612
(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-phenylpropan-1-ol
CID 125467405
(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-phenylpropan-1-ol
CID 125467402
4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol
CID 110184275
2-[(3,4-dimethoxyphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 12999288
1-(2-chloro-4-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]ethanamine
CID 112831587
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 20570428
8-but-2-ynoxy-5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570374
4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide
CID 20570412
1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol
CID 155431279
ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride
CID 21326405
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (CID 70509615) is 8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is COc1ccc(CCNC(C)C(O)c2cc(Cl)c3c(c2)CCC(=O)N3)cc1OC.Cl.
What is the InChIKey of 8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is PFGGZZBUXONDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4.ClH/c1-13(24-9-8-14-4-6-18(28-2)19(10-14)29-3)22(27)16-11-15-5-7-20(26)25-21(15)17(23)12-16;/h4,6,10-13,22,24,27H,5,7-9H2,1-3H3,(H,25,26);1H.
What are the key properties of 8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 455.38 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 70509615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).