(3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one

C19H27NO — CID 42564400

IUPAC(3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one
SMILESC[C@@H](CC(=O)[C@@H]1[C@@H](C)C=CCC1(C)C)Nc1ccccc1
InChIInChI=1S/C19H27NO/c1-14-9-8-12-19(3,4)18(14)17(21)13-15(2)20-16-10-6-5-7-11-16/h5-11,14-15,18,20H,12-13H2,1-4H3/t14-,15-,18-/m0/s1
InChIKeyDIZQNYFBYQDRTA-MPGHIAIKSA-N
MW285.43 g/mol
LogP4.68
Rot. Bonds5

About (3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one

(3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one (PubChem CID 42564400) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one
PubChem CID42564400
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one
SMILESC[C@@H](CC(=O)[C@@H]1[C@@H](C)C=CCC1(C)C)Nc1ccccc1
InChIInChI=1S/C19H27NO/c1-14-9-8-12-19(3,4)18(14)17(21)13-15(2)20-16-10-6-5-7-11-16/h5-11,14-15,18,20H,12-13H2,1-4H3/t14-,15-,18-/m0/s1
InChIKeyDIZQNYFBYQDRTA-MPGHIAIKSA-N
XLogP4.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one
CID 98228893
3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione
CID 118198184
tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate
CID 69261130
3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid
CID 52997829
1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone
CID 66809990
5-anilinohexan-3-one
CID 10397682
methyl (3R)-3-anilinobutanoate
CID 11333008
(3S)-3-anilinobutanoic acid;(4R)-4-methyloxetan-2-one
CID 158430583
2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
CID 156791197
4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate
CID 154942905
tert-butyl N-(3-anilinobutanoyl)carbamate
CID 11608842
1-[4-(butan-2-ylamino)phenyl]-3-phenylurea
CID 112980502

Frequently Asked Questions

What is the IUPAC name of (3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one?
The IUPAC name of (3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one (CID 42564400) is (3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one.
What is the SMILES notation for (3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one?
The canonical SMILES for (3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one is C[C@@H](CC(=O)[C@@H]1[C@@H](C)C=CCC1(C)C)Nc1ccccc1.
What is the InChIKey of (3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one?
The InChIKey is DIZQNYFBYQDRTA-MPGHIAIKSA-N. The full InChI is InChI=1S/C19H27NO/c1-14-9-8-12-19(3,4)18(14)17(21)13-15(2)20-16-10-6-5-7-11-16/h5-11,14-15,18,20H,12-13H2,1-4H3/t14-,15-,18-/m0/s1.
What are the key properties of (3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one?
(3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one has a molecular weight of 285.43 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-anilino-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one is sourced from PubChem (CID 42564400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).