1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C19H21ClN2O2 — CID 139907900

IUPAC1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1ccc(NC2CC(C)N(C(C)=O)c3ccccc32)cc1Cl
InChIInChI=1S/C19H21ClN2O2/c1-12-10-17(21-14-8-9-19(24-3)16(20)11-14)15-6-4-5-7-18(15)22(12)13(2)23/h4-9,11-12,17,21H,10H2,1-3H3
InChIKeySFXSUYOKPVKBAE-UHFFFAOYSA-N
MW344.84 g/mol
LogP4.65
Rot. Bonds3

About 1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 139907900) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID139907900
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1ccc(NC2CC(C)N(C(C)=O)c3ccccc32)cc1Cl
InChIInChI=1S/C19H21ClN2O2/c1-12-10-17(21-14-8-9-19(24-3)16(20)11-14)15-6-4-5-7-18(15)22(12)13(2)23/h4-9,11-12,17,21H,10H2,1-3H3
InChIKeySFXSUYOKPVKBAE-UHFFFAOYSA-N
XLogP4.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 139907900) is 1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is COc1ccc(NC2CC(C)N(C(C)=O)c3ccccc32)cc1Cl.
What is the InChIKey of 1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is SFXSUYOKPVKBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-12-10-17(21-14-8-9-19(24-3)16(20)11-14)15-6-4-5-7-18(15)22(12)13(2)23/h4-9,11-12,17,21H,10H2,1-3H3.
What are the key properties of 1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 344.84 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 139907900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).