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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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).