2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate

C22H22ClN3O3 — CID 153095472

IUPAC2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate
SMILESCN(CCOC(=O)Nc1cnc2ccccc2c1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C22H22ClN3O3/c1-26(21(27)11-10-16-6-2-4-8-19(16)23)12-13-29-22(28)25-18-14-17-7-3-5-9-20(17)24-15-18/h2-9,14-15H,10-13H2,1H3,(H,25,28)
InChIKeyVQACBLYSQKWILS-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.53
Rot. Bonds7

About 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate

2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate (PubChem CID 153095472) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate
PubChem CID153095472
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate
SMILESCN(CCOC(=O)Nc1cnc2ccccc2c1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C22H22ClN3O3/c1-26(21(27)11-10-16-6-2-4-8-19(16)23)12-13-29-22(28)25-18-14-17-7-3-5-9-20(17)24-15-18/h2-9,14-15H,10-13H2,1H3,(H,25,28)
InChIKeyVQACBLYSQKWILS-UHFFFAOYSA-N
XLogP4.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate?
The IUPAC name of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate (CID 153095472) is 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate.
What is the SMILES notation for 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate?
The canonical SMILES for 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate is CN(CCOC(=O)Nc1cnc2ccccc2c1)C(=O)CCc1ccccc1Cl.
What is the InChIKey of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate?
The InChIKey is VQACBLYSQKWILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-26(21(27)11-10-16-6-2-4-8-19(16)23)12-13-29-22(28)25-18-14-17-7-3-5-9-20(17)24-15-18/h2-9,14-15H,10-13H2,1H3,(H,25,28).
What are the key properties of 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate?
2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate has a molecular weight of 411.89 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-quinolin-3-ylcarbamate is sourced from PubChem (CID 153095472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).