1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone

C20H26N2O2 — CID 134527217

IUPAC1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone
SMILESCCN(CCNc1ccc(C(C)=O)cc1)C1C=CC(C(C)=O)=CC1
InChIInChI=1S/C20H26N2O2/c1-4-22(20-11-7-18(8-12-20)16(3)24)14-13-21-19-9-5-17(6-10-19)15(2)23/h5-11,20-21H,4,12-14H2,1-3H3
InChIKeyJKLOMQMDNCIAFA-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.47
Rot. Bonds8

About 1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone

1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone (PubChem CID 134527217) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone
PubChem CID134527217
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone
SMILESCCN(CCNc1ccc(C(C)=O)cc1)C1C=CC(C(C)=O)=CC1
InChIInChI=1S/C20H26N2O2/c1-4-22(20-11-7-18(8-12-20)16(3)24)14-13-21-19-9-5-17(6-10-19)15(2)23/h5-11,20-21H,4,12-14H2,1-3H3
InChIKeyJKLOMQMDNCIAFA-UHFFFAOYSA-N
XLogP3.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(propylamino)phenyl]ethanone
CID 7304598
1-[4-(3,3-difluoropropylamino)phenyl]ethanone
CID 84679618
N-[3-(4-acetylanilino)propyl]-N-ethylmethanesulfonamide
CID 115587023
1-[4-(2-cyclobutylethylamino)phenyl]ethanone
CID 114468462
1-(4-tert-butylcyclohexa-1,5-dien-1-yl)ethanone
CID 10856047
N-[2-(4-acetylanilino)ethyl]acetamide
CID 115573849
3-(4-acetylanilino)-N,N-dimethylpropanamide
CID 114468155
1-[4-(2-methylsulfinylethylamino)phenyl]ethanone
CID 114468465
1-[4-(2-cyclopropylpropylamino)phenyl]ethanone
CID 114468453
1-[4-(2,2,2-trifluoroethylamino)phenyl]ethanone
CID 24826943
1-[4-(prop-2-enylamino)phenyl]ethanone
CID 21163521
3-(4-acetylanilino)-N-cyclohexylpropanamide
CID 109014055

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone (CID 134527217) is 1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone is CCN(CCNc1ccc(C(C)=O)cc1)C1C=CC(C(C)=O)=CC1.
What is the InChIKey of 1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone?
The InChIKey is JKLOMQMDNCIAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-4-22(20-11-7-18(8-12-20)16(3)24)14-13-21-19-9-5-17(6-10-19)15(2)23/h5-11,20-21H,4,12-14H2,1-3H3.
What are the key properties of 1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone?
1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone has a molecular weight of 326.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-acetylanilino)ethyl-ethylamino]cyclohexa-1,5-dien-1-yl]ethanone is sourced from PubChem (CID 134527217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).