5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione

C25H42N4O3 — CID 45191902

IUPAC5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
SMILESCC(C)CCC1(C2CCN(C(=O)CC3=CCCCC3)CC2)NC(=O)N(CCN(C)C)C1=O
InChIInChI=1S/C25H42N4O3/c1-19(2)10-13-25(23(31)29(24(32)26-25)17-16-27(3)4)21-11-14-28(15-12-21)22(30)18-20-8-6-5-7-9-20/h8,19,21H,5-7,9-18H2,1-4H3,(H,26,32)
InChIKeyGCHHGYMXVNAPLW-UHFFFAOYSA-N
MW446.64 g/mol
LogP3.40
Rot. Bonds9

About 5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione

5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione (PubChem CID 45191902) has the molecular formula C25H42N4O3 and a molecular weight of 446.64 g/mol. Its IUPAC name is 5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
PubChem CID45191902
Molecular FormulaC25H42N4O3
Molecular Weight446.64 g/mol
Exact Mass446.33
IUPAC Name5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
SMILESCC(C)CCC1(C2CCN(C(=O)CC3=CCCCC3)CC2)NC(=O)N(CCN(C)C)C1=O
InChIInChI=1S/C25H42N4O3/c1-19(2)10-13-25(23(31)29(24(32)26-25)17-16-27(3)4)21-11-14-28(15-12-21)22(30)18-20-8-6-5-7-9-20/h8,19,21H,5-7,9-18H2,1-4H3,(H,26,32)
InChIKeyGCHHGYMXVNAPLW-UHFFFAOYSA-N
XLogP3.40
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 53.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
The IUPAC name of 5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione (CID 45191902) is 5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
The canonical SMILES for 5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione is CC(C)CCC1(C2CCN(C(=O)CC3=CCCCC3)CC2)NC(=O)N(CCN(C)C)C1=O.
What is the InChIKey of 5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
The InChIKey is GCHHGYMXVNAPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O3/c1-19(2)10-13-25(23(31)29(24(32)26-25)17-16-27(3)4)21-11-14-28(15-12-21)22(30)18-20-8-6-5-7-9-20/h8,19,21H,5-7,9-18H2,1-4H3,(H,26,32).
What are the key properties of 5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione has a molecular weight of 446.64 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione is sourced from PubChem (CID 45191902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).