1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone

C17H21ClN4O — CID 91664415

IUPAC1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc3c(Cl)cccc3cc2[C@H](C)N)CC1
InChIInChI=1S/C17H21ClN4O/c1-11(19)14-10-13-4-3-5-15(18)16(13)20-17(14)22-8-6-21(7-9-22)12(2)23/h3-5,10-11H,6-9,19H2,1-2H3/t11-/m0/s1
InChIKeyWGNHWSQEAYWUGK-NSHDSACASA-N
MW332.84 g/mol
LogP2.58
Rot. Bonds2

About 1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone

1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone (PubChem CID 91664415) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone
PubChem CID91664415
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc3c(Cl)cccc3cc2[C@H](C)N)CC1
InChIInChI=1S/C17H21ClN4O/c1-11(19)14-10-13-4-3-5-15(18)16(13)20-17(14)22-8-6-21(7-9-22)12(2)23/h3-5,10-11H,6-9,19H2,1-2H3/t11-/m0/s1
InChIKeyWGNHWSQEAYWUGK-NSHDSACASA-N
XLogP2.58
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone
CID 66776677
1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid
CID 90300949
1-[4-[3-[(1S)-1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone
CID 46899087
4-[3-(1-aminoethyl)-8-chloroquinolin-2-yl]piperazin-2-one
CID 66580191
1-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone
CID 52939252
[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]-cyclopropylmethanone
CID 46898185
1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid
CID 66777049
2-[4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]acetic acid
CID 118893593
1-[4-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]piperidin-1-yl]ethanone
CID 66822101
tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid
CID 118893551
6-[1-[8-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine
CID 66777217
1-[4-[3-[(1S)-1-aminoethyl]-7-fluoro-8-methylquinolin-2-yl]piperazin-1-yl]propan-1-one
CID 71183494

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone (CID 91664415) is 1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc3c(Cl)cccc3cc2[C@H](C)N)CC1.
What is the InChIKey of 1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is WGNHWSQEAYWUGK-NSHDSACASA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-11(19)14-10-13-4-3-5-15(18)16(13)20-17(14)22-8-6-21(7-9-22)12(2)23/h3-5,10-11H,6-9,19H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone?
1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 332.84 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(1S)-1-aminoethyl]-8-chloroquinolin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91664415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).