[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate

C20H17ClN2O3 — CID 9009567

IUPAC[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)nc3ccccc23)c1
InChIInChI=1S/C20H17ClN2O3/c1-12-6-5-7-14(10-12)22-19(24)13(2)26-20(25)16-11-18(21)23-17-9-4-3-8-15(16)17/h3-11,13H,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyBDGXWIQEZVOWDU-CYBMUJFWSA-N
MW368.82 g/mol
LogP4.38
Rot. Bonds4

About [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate (PubChem CID 9009567) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
PubChem CID9009567
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)nc3ccccc23)c1
InChIInChI=1S/C20H17ClN2O3/c1-12-6-5-7-14(10-12)22-19(24)13(2)26-20(25)16-11-18(21)23-17-9-4-3-8-15(16)17/h3-11,13H,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyBDGXWIQEZVOWDU-CYBMUJFWSA-N
XLogP4.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009541
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009511
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739128
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739186
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009492
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009589
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739165
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 6914942
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23795982
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009627

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate (CID 9009567) is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate is Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)nc3ccccc23)c1.
What is the InChIKey of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The InChIKey is BDGXWIQEZVOWDU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-12-6-5-7-14(10-12)22-19(24)13(2)26-20(25)16-11-18(21)23-17-9-4-3-8-15(16)17/h3-11,13H,1-2H3,(H,22,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate has a molecular weight of 368.82 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).