3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one

C20H21NO2 — CID 2883270

IUPAC3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C=C(NCc3ccccc3)C2)cc1
InChIInChI=1S/C20H21NO2/c1-23-20-9-7-16(8-10-20)17-11-18(13-19(22)12-17)21-14-15-5-3-2-4-6-15/h2-10,13,17,21H,11-12,14H2,1H3
InChIKeyPGIUGRRIANVBPE-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.82
Rot. Bonds5

About 3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one

3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 2883270) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID2883270
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C=C(NCc3ccccc3)C2)cc1
InChIInChI=1S/C20H21NO2/c1-23-20-9-7-16(8-10-20)17-11-18(13-19(22)12-17)21-14-15-5-3-2-4-6-15/h2-10,13,17,21H,11-12,14H2,1H3
InChIKeyPGIUGRRIANVBPE-UHFFFAOYSA-N
XLogP3.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 3748676
2,6-Bis(4-methoxyphenyl)-3,5-dimethylpiperidin-4-one
CID 367137
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
N-(4-methoxyphenethyl)benzamide
CID 3083797
3-[2-(4-Methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one
CID 777214
Methoxpropamine
CID 155817932
3-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 2399645
N-[(2-methoxyphenyl)methyl]-2-phenylbutanamide
CID 2891278
N-(2-methoxybenzyl)-3-phenylbutanamide
CID 2914849
3-(1,3-Benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 2940243
5-hydroxy-4-(4-methoxyphenyl)-2-methyl-4H-indeno[1,2-b]pyridine-3-carbonitrile
CID 660206
9-(4-methoxyphenyl)-3,3,6,6,10-pentamethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
CID 1401068

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 2883270) is 3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C=C(NCc3ccccc3)C2)cc1.
What is the InChIKey of 3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is PGIUGRRIANVBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-23-20-9-7-16(8-10-20)17-11-18(13-19(22)12-17)21-14-15-5-3-2-4-6-15/h2-10,13,17,21H,11-12,14H2,1H3.
What are the key properties of 3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 307.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 2883270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).