(4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone

C17H23NO — CID 143818940

IUPAC(4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone
SMILESC=Cc1ccc(C(=O)N2CCC[C@H](C)CC2)cc1C
InChIInChI=1S/C17H23NO/c1-4-15-7-8-16(12-14(15)3)17(19)18-10-5-6-13(2)9-11-18/h4,7-8,12-13H,1,5-6,9-11H2,2-3H3/t13-/m0/s1
InChIKeyXCJLDQQUCVAQOZ-ZDUSSCGKSA-N
MW257.38 g/mol
LogP3.90
Rot. Bonds2

About (4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone

(4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone (PubChem CID 143818940) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone
PubChem CID143818940
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone
SMILESC=Cc1ccc(C(=O)N2CCC[C@H](C)CC2)cc1C
InChIInChI=1S/C17H23NO/c1-4-15-7-8-16(12-14(15)3)17(19)18-10-5-6-13(2)9-11-18/h4,7-8,12-13H,1,5-6,9-11H2,2-3H3/t13-/m0/s1
InChIKeyXCJLDQQUCVAQOZ-ZDUSSCGKSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
(4-hydroxy-3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 103951613
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
[3-(aminomethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622383
(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone
CID 62046658
(2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 103754999
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84581680
[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622830
1-methyl-5-[(4S)-4-methylazepane-1-carbonyl]pyridin-2-one
CID 95591235
(4-methoxy-3-methylphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 95970544

Frequently Asked Questions

What is the IUPAC name of (4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone?
The IUPAC name of (4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone (CID 143818940) is (4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone.
What is the SMILES notation for (4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone?
The canonical SMILES for (4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone is C=Cc1ccc(C(=O)N2CCC[C@H](C)CC2)cc1C.
What is the InChIKey of (4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone?
The InChIKey is XCJLDQQUCVAQOZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23NO/c1-4-15-7-8-16(12-14(15)3)17(19)18-10-5-6-13(2)9-11-18/h4,7-8,12-13H,1,5-6,9-11H2,2-3H3/t13-/m0/s1.
What are the key properties of (4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone?
(4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone has a molecular weight of 257.38 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone is sourced from PubChem (CID 143818940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).