4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide

C17H27N3O2 — CID 66857383

IUPAC4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
SMILESCC1=C(/C=C/C(=O)N2CCN(C(N)=O)CC2)C(C)(C)CCC1
InChIInChI=1S/C17H27N3O2/c1-13-5-4-8-17(2,3)14(13)6-7-15(21)19-9-11-20(12-10-19)16(18)22/h6-7H,4-5,8-12H2,1-3H3,(H2,18,22)/b7-6+
InChIKeyISXCNDQRTAJCDE-VOTSOKGWSA-N
MW305.42 g/mol
LogP2.29
Rot. Bonds2

About 4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide

4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide (PubChem CID 66857383) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
PubChem CID66857383
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
SMILESCC1=C(/C=C/C(=O)N2CCN(C(N)=O)CC2)C(C)(C)CCC1
InChIInChI=1S/C17H27N3O2/c1-13-5-4-8-17(2,3)14(13)6-7-15(21)19-9-11-20(12-10-19)16(18)22/h6-7H,4-5,8-12H2,1-3H3,(H2,18,22)/b7-6+
InChIKeyISXCNDQRTAJCDE-VOTSOKGWSA-N
XLogP2.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide (CID 66857383) is 4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide is CC1=C(/C=C/C(=O)N2CCN(C(N)=O)CC2)C(C)(C)CCC1.
What is the InChIKey of 4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
The InChIKey is ISXCNDQRTAJCDE-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13-5-4-8-17(2,3)14(13)6-7-15(21)19-9-11-20(12-10-19)16(18)22/h6-7H,4-5,8-12H2,1-3H3,(H2,18,22)/b7-6+.
What are the key properties of 4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide has a molecular weight of 305.42 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide is sourced from PubChem (CID 66857383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).