2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid

C20H25ClN4O3 — CID 67136986

IUPAC2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid
SMILESCNC(=O)CN(CCC1CCN(c2ccc3cccc(Cl)c3n2)CC1)C(=O)O
InChIInChI=1S/C20H25ClN4O3/c1-22-18(26)13-25(20(27)28)12-9-14-7-10-24(11-8-14)17-6-5-15-3-2-4-16(21)19(15)23-17/h2-6,14H,7-13H2,1H3,(H,22,26)(H,27,28)
InChIKeyZPDUPEPRWQQKAJ-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.22
Rot. Bonds6

About 2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid

2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid (PubChem CID 67136986) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid
PubChem CID67136986
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid
SMILESCNC(=O)CN(CCC1CCN(c2ccc3cccc(Cl)c3n2)CC1)C(=O)O
InChIInChI=1S/C20H25ClN4O3/c1-22-18(26)13-25(20(27)28)12-9-14-7-10-24(11-8-14)17-6-5-15-3-2-4-16(21)19(15)23-17/h2-6,14H,7-13H2,1H3,(H,22,26)(H,27,28)
InChIKeyZPDUPEPRWQQKAJ-UHFFFAOYSA-N
XLogP3.22
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid?
The IUPAC name of 2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid (CID 67136986) is 2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid.
What is the SMILES notation for 2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid?
The canonical SMILES for 2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid is CNC(=O)CN(CCC1CCN(c2ccc3cccc(Cl)c3n2)CC1)C(=O)O.
What is the InChIKey of 2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid?
The InChIKey is ZPDUPEPRWQQKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-22-18(26)13-25(20(27)28)12-9-14-7-10-24(11-8-14)17-6-5-15-3-2-4-16(21)19(15)23-17/h2-6,14H,7-13H2,1H3,(H,22,26)(H,27,28).
What are the key properties of 2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid?
2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid has a molecular weight of 404.90 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2-(methylamino)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 67136986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).