3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione

C20H27N3O3 — CID 138509989

IUPAC3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione
SMILESC=C(N)C/C=C\C(=C)C(=O)CN1C(=O)N(C)C(C)(C2=CCCCC2)C1=O
InChIInChI=1S/C20H27N3O3/c1-14(9-8-10-15(2)21)17(24)13-23-18(25)20(3,22(4)19(23)26)16-11-6-5-7-12-16/h8-9,11H,1-2,5-7,10,12-13,21H2,3-4H3/b9-8-
InChIKeyKWEARPYDUKPTSA-HJWRWDBZSA-N
MW357.45 g/mol
LogP2.68
Rot. Bonds7

About 3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione

3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione (PubChem CID 138509989) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione
PubChem CID138509989
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione
SMILESC=C(N)C/C=C\C(=C)C(=O)CN1C(=O)N(C)C(C)(C2=CCCCC2)C1=O
InChIInChI=1S/C20H27N3O3/c1-14(9-8-10-15(2)21)17(24)13-23-18(25)20(3,22(4)19(23)26)16-11-6-5-7-12-16/h8-9,11H,1-2,5-7,10,12-13,21H2,3-4H3/b9-8-
InChIKeyKWEARPYDUKPTSA-HJWRWDBZSA-N
XLogP2.68
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione (CID 138509989) is 3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione is C=C(N)C/C=C\C(=C)C(=O)CN1C(=O)N(C)C(C)(C2=CCCCC2)C1=O.
What is the InChIKey of 3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione?
The InChIKey is KWEARPYDUKPTSA-HJWRWDBZSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(9-8-10-15(2)21)17(24)13-23-18(25)20(3,22(4)19(23)26)16-11-6-5-7-12-16/h8-9,11H,1-2,5-7,10,12-13,21H2,3-4H3/b9-8-.
What are the key properties of 3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione?
3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione has a molecular weight of 357.45 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-7-amino-3-methylidene-2-oxoocta-4,7-dienyl]-5-(cyclohexen-1-yl)-1,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 138509989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).