1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione

C23H35N3O3 — CID 134559070

IUPAC1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione
SMILESCC(C)COc1cccc([C@@H](C)NCCCC/C=C/CN2CCC(=O)NC2=O)c1
InChIInChI=1S/C23H35N3O3/c1-18(2)17-29-21-11-9-10-20(16-21)19(3)24-13-7-5-4-6-8-14-26-15-12-22(27)25-23(26)28/h6,8-11,16,18-19,24H,4-5,7,12-15,17H2,1-3H3,(H,25,27,28)/b8-6+/t19-/m1/s1
InChIKeyIKARVDSNXQPRBK-ZLQZBKBYSA-N
MW401.55 g/mol
LogP4.04
Rot. Bonds12

About 1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione

1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione (PubChem CID 134559070) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione
PubChem CID134559070
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione
SMILESCC(C)COc1cccc([C@@H](C)NCCCC/C=C/CN2CCC(=O)NC2=O)c1
InChIInChI=1S/C23H35N3O3/c1-18(2)17-29-21-11-9-10-20(16-21)19(3)24-13-7-5-4-6-8-14-26-15-12-22(27)25-23(26)28/h6,8-11,16,18-19,24H,4-5,7,12-15,17H2,1-3H3,(H,25,27,28)/b8-6+/t19-/m1/s1
InChIKeyIKARVDSNXQPRBK-ZLQZBKBYSA-N
XLogP4.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione
CID 145227565
1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione
CID 149387417
(1R)-N-(2-methoxyethyl)-1-[3-(2-methylpropoxy)phenyl]ethanamine
CID 100557587
3-[(E)-7-[[(1R)-1-phenylethyl]amino]hept-2-enyl]pyrrolidine-2,5-dione
CID 134553569
1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
CID 147856409
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide
CID 135220300
1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione
CID 148929930
3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxoimidazolidin-1-yl)hex-4-enyl]benzenesulfonamide
CID 134553638
N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine
CID 99695653
1-[3-[2-(1-phenylethyl)hydrazinyl]propoxymethyl]-1,3-diazinane-2,4-dione
CID 142360260
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide
CID 134543766

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione (CID 134559070) is 1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione is CC(C)COc1cccc([C@@H](C)NCCCC/C=C/CN2CCC(=O)NC2=O)c1.
What is the InChIKey of 1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione?
The InChIKey is IKARVDSNXQPRBK-ZLQZBKBYSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-18(2)17-29-21-11-9-10-20(16-21)19(3)24-13-7-5-4-6-8-14-26-15-12-22(27)25-23(26)28/h6,8-11,16,18-19,24H,4-5,7,12-15,17H2,1-3H3,(H,25,27,28)/b8-6+/t19-/m1/s1.
What are the key properties of 1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione?
1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione has a molecular weight of 401.55 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 134559070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).