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

C19H27N3O2 — CID 91300019

IUPAC2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
SMILESC#CC1CN(C(=O)C=CC2=C(C)CCCC2(C)C)CCN1C(N)=O
InChIInChI=1S/C19H27N3O2/c1-5-15-13-21(11-12-22(15)18(20)24)17(23)9-8-16-14(2)7-6-10-19(16,3)4/h1,8-9,15H,6-7,10-13H2,2-4H3,(H2,20,24)
InChIKeyUGHIQAHEFKGVFH-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.29
Rot. Bonds2

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

2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide (PubChem CID 91300019) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
PubChem CID91300019
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
SMILESC#CC1CN(C(=O)C=CC2=C(C)CCCC2(C)C)CCN1C(N)=O
InChIInChI=1S/C19H27N3O2/c1-5-15-13-21(11-12-22(15)18(20)24)17(23)9-8-16-14(2)7-6-10-19(16,3)4/h1,8-9,15H,6-7,10-13H2,2-4H3,(H2,20,24)
InChIKeyUGHIQAHEFKGVFH-UHFFFAOYSA-N
XLogP2.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66855972
[(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate
CID 66857335
[1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid
CID 75307497
(E)-1-piperazin-1-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857183
(E)-1-(4-propylpiperazin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857276
N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
CID 66856024
tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 90710499
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid
CID 66856194
pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 67566143
2-[(E)-[(Z)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]amino]guanidine
CID 92533713

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
The IUPAC name of 2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide (CID 91300019) is 2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide.
What is the SMILES notation for 2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
The canonical SMILES for 2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide is C#CC1CN(C(=O)C=CC2=C(C)CCCC2(C)C)CCN1C(N)=O.
What is the InChIKey of 2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
The InChIKey is UGHIQAHEFKGVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-5-15-13-21(11-12-22(15)18(20)24)17(23)9-8-16-14(2)7-6-10-19(16,3)4/h1,8-9,15H,6-7,10-13H2,2-4H3,(H2,20,24).
What are the key properties of 2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide has a molecular weight of 329.44 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 2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide is sourced from PubChem (CID 91300019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).