4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one

C17H29N3O2 — CID 176557465

IUPAC4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one
SMILESCC1CCC(N2CCN(C(=O)/C=C/CN(C)C)CC2=O)CC1
InChIInChI=1S/C17H29N3O2/c1-14-6-8-15(9-7-14)20-12-11-19(13-17(20)22)16(21)5-4-10-18(2)3/h4-5,14-15H,6-13H2,1-3H3/b5-4+
InChIKeyNNRMUYYBIWEDOG-SNAWJCMRSA-N
MW307.44 g/mol
LogP1.35
Rot. Bonds4

About 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one

4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one (PubChem CID 176557465) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one
PubChem CID176557465
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one
SMILESCC1CCC(N2CCN(C(=O)/C=C/CN(C)C)CC2=O)CC1
InChIInChI=1S/C17H29N3O2/c1-14-6-8-15(9-7-14)20-12-11-19(13-17(20)22)16(21)5-4-10-18(2)3/h4-5,14-15H,6-13H2,1-3H3/b5-4+
InChIKeyNNRMUYYBIWEDOG-SNAWJCMRSA-N
XLogP1.35
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one?
The IUPAC name of 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one (CID 176557465) is 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one.
What is the SMILES notation for 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one?
The canonical SMILES for 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one is CC1CCC(N2CCN(C(=O)/C=C/CN(C)C)CC2=O)CC1.
What is the InChIKey of 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one?
The InChIKey is NNRMUYYBIWEDOG-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-14-6-8-15(9-7-14)20-12-11-19(13-17(20)22)16(21)5-4-10-18(2)3/h4-5,14-15H,6-13H2,1-3H3/b5-4+.
What are the key properties of 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one?
4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one has a molecular weight of 307.44 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(dimethylamino)but-2-enoyl]-1-(4-methylcyclohexyl)piperazin-2-one is sourced from PubChem (CID 176557465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).