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

C19H31N3O2 — CID 66856024

IUPACN-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)/C=C/C2=C(C)CCCC2(C)C)CC1
InChIInChI=1S/C19H31N3O2/c1-5-20-18(24)22-13-11-21(12-14-22)17(23)9-8-16-15(2)7-6-10-19(16,3)4/h8-9H,5-7,10-14H2,1-4H3,(H,20,24)/b9-8+
InChIKeyGVTWLAXSZYKMOA-CMDGGOBGSA-N
MW333.48 g/mol
LogP2.94
Rot. Bonds3

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

N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide (PubChem CID 66856024) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
PubChem CID66856024
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC NameN-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)/C=C/C2=C(C)CCCC2(C)C)CC1
InChIInChI=1S/C19H31N3O2/c1-5-20-18(24)22-13-11-21(12-14-22)17(23)9-8-16-15(2)7-6-10-19(16,3)4/h8-9H,5-7,10-14H2,1-4H3,(H,20,24)/b9-8+
InChIKeyGVTWLAXSZYKMOA-CMDGGOBGSA-N
XLogP2.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide with MolForge

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Related Compounds

(E)-1-(4-propylpiperazin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857276
(E)-1-piperazin-1-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857183
tert-butyl 4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 90710499
(E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66855972
1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid
CID 66856194
(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
2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
CID 91300019
(E)-3-(3,3-dideuterio-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 87180865
[(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate
CID 66857335
5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
CID 71336953
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
The IUPAC name of N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide (CID 66856024) is N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide is CCNC(=O)N1CCN(C(=O)/C=C/C2=C(C)CCCC2(C)C)CC1.
What is the InChIKey of N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
The InChIKey is GVTWLAXSZYKMOA-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-5-20-18(24)22-13-11-21(12-14-22)17(23)9-8-16-15(2)7-6-10-19(16,3)4/h8-9H,5-7,10-14H2,1-4H3,(H,20,24)/b9-8+.
What are the key properties of N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide?
N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide has a molecular weight of 333.48 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide is sourced from PubChem (CID 66856024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).