1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C18H18Cl2N2O — CID 10269267

IUPAC1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@@H](Nc2cc(Cl)cc(Cl)c2)C[C@H]1C
InChIInChI=1S/C18H18Cl2N2O/c1-11-7-17(21-15-9-13(19)8-14(20)10-15)16-5-3-4-6-18(16)22(11)12(2)23/h3-6,8-11,17,21H,7H2,1-2H3/t11-,17+/m1/s1
InChIKeyCREZIEYOIOGICN-DIFFPNOSSA-N
MW349.26 g/mol
LogP5.29
Rot. Bonds2

About 1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 10269267) has the molecular formula C18H18Cl2N2O and a molecular weight of 349.26 g/mol. Its IUPAC name is 1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID10269267
Molecular FormulaC18H18Cl2N2O
Molecular Weight349.26 g/mol
Exact Mass348.08
IUPAC Name1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@@H](Nc2cc(Cl)cc(Cl)c2)C[C@H]1C
InChIInChI=1S/C18H18Cl2N2O/c1-11-7-17(21-15-9-13(19)8-14(20)10-15)16-5-3-4-6-18(16)22(11)12(2)23/h3-6,8-11,17,21H,7H2,1-2H3/t11-,17+/m1/s1
InChIKeyCREZIEYOIOGICN-DIFFPNOSSA-N
XLogP5.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.26
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 10269267) is 1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccccc2[C@@H](Nc2cc(Cl)cc(Cl)c2)C[C@H]1C.
What is the InChIKey of 1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is CREZIEYOIOGICN-DIFFPNOSSA-N. The full InChI is InChI=1S/C18H18Cl2N2O/c1-11-7-17(21-15-9-13(19)8-14(20)10-15)16-5-3-4-6-18(16)22(11)12(2)23/h3-6,8-11,17,21H,7H2,1-2H3/t11-,17+/m1/s1.
What are the key properties of 1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 349.26 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 10269267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).