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

C27H30N2O2 — CID 10223541

IUPAC1-[(2R,4S)-4-(3,5-dimethyl-4-phenylmethoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@@H](Nc2cc(C)c(OCc3ccccc3)c(C)c2)C[C@H]1C
InChIInChI=1S/C27H30N2O2/c1-18-14-23(15-19(2)27(18)31-17-22-10-6-5-7-11-22)28-25-16-20(3)29(21(4)30)26-13-9-8-12-24(25)26/h5-15,20,25,28H,16-17H2,1-4H3/t20-,25+/m1/s1
InChIKeyGRNAOCKNFOKPOH-NLFFAJNJSA-N
MW414.55 g/mol
LogP6.18
Rot. Bonds5

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

1-[(2R,4S)-4-(3,5-dimethyl-4-phenylmethoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 10223541) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[(2R,4S)-4-(3,5-dimethyl-4-phenylmethoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-4-(3,5-dimethyl-4-phenylmethoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID10223541
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1-[(2R,4S)-4-(3,5-dimethyl-4-phenylmethoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@@H](Nc2cc(C)c(OCc3ccccc3)c(C)c2)C[C@H]1C
InChIInChI=1S/C27H30N2O2/c1-18-14-23(15-19(2)27(18)31-17-22-10-6-5-7-11-22)28-25-16-20(3)29(21(4)30)26-13-9-8-12-24(25)26/h5-15,20,25,28H,16-17H2,1-4H3/t20-,25+/m1/s1
InChIKeyGRNAOCKNFOKPOH-NLFFAJNJSA-N
XLogP6.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.18
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-[(2R,4S)-4-(3,5-dimethyl-4-phenylmethoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-4-(3,5-dimethyl-4-phenylmethoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 10223541) is 1-[(2R,4S)-4-(3,5-dimethyl-4-phenylmethoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-4-(3,5-dimethyl-4-phenylmethoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-4-(3,5-dimethyl-4-phenylmethoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccccc2[C@@H](Nc2cc(C)c(OCc3ccccc3)c(C)c2)C[C@H]1C.
What is the InChIKey of 1-[(2R,4S)-4-(3,5-dimethyl-4-phenylmethoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is GRNAOCKNFOKPOH-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-18-14-23(15-19(2)27(18)31-17-22-10-6-5-7-11-22)28-25-16-20(3)29(21(4)30)26-13-9-8-12-24(25)26/h5-15,20,25,28H,16-17H2,1-4H3/t20-,25+/m1/s1.
What are the key properties of 1-[(2R,4S)-4-(3,5-dimethyl-4-phenylmethoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2R,4S)-4-(3,5-dimethyl-4-phenylmethoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 414.55 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-(3,5-dimethyl-4-phenylmethoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 10223541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).