1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C22H26N2O — CID 129081342

IUPAC1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2C(Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C22H26N2O/c1-3-20(25)24-19-12-8-7-11-18(19)21(15(2)22(24)16-13-14-16)23-17-9-5-4-6-10-17/h4-12,15-16,21-23H,3,13-14H2,1-2H3/t15-,21?,22-/m1/s1
InChIKeyISLLMIJGPACNKT-WWFGYZFLSA-N
MW334.46 g/mol
LogP5.01
Rot. Bonds4

About 1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 129081342) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
PubChem CID129081342
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2C(Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C22H26N2O/c1-3-20(25)24-19-12-8-7-11-18(19)21(15(2)22(24)16-13-14-16)23-17-9-5-4-6-10-17/h4-12,15-16,21-23H,3,13-14H2,1-2H3/t15-,21?,22-/m1/s1
InChIKeyISLLMIJGPACNKT-WWFGYZFLSA-N
XLogP5.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 7335996
1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118673230
1-[(2S,3R)-2-cyclopropyl-4-(4-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 129081475
1-[2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123671063
1-[(2S,3R,4R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 85472288
[(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate
CID 90428729
4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081516
4-[(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 85472290
1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 90434772
[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone
CID 7312959
2-[[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile
CID 129081432
6-[[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-1H-pyridin-2-one
CID 85471486

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 129081342) is 1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is CCC(=O)N1c2ccccc2C(Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of 1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The InChIKey is ISLLMIJGPACNKT-WWFGYZFLSA-N. The full InChI is InChI=1S/C22H26N2O/c1-3-20(25)24-19-12-8-7-11-18(19)21(15(2)22(24)16-13-14-16)23-17-9-5-4-6-10-17/h4-12,15-16,21-23H,3,13-14H2,1-2H3/t15-,21?,22-/m1/s1.
What are the key properties of 1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 334.46 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 129081342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).