tert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane

C24H43N3O3 — CID 143573400

IUPACtert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane
SMILESCC.CC.CN(C)/C=C(/C(=O)C1=CCCC=C1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31N3O3.2C2H6/c1-20(2,3)26-19(25)23-13-11-22(12-14-23)17(15-21(4)5)18(24)16-9-7-6-8-10-16;2*1-2/h7,9-10,15H,6,8,11-14H2,1-5H3;2*1-2H3/b17-15-;;
InChIKeyBKTDTWLEWXQYBC-ODBGOXANSA-N
MW421.63 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane

tert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane (PubChem CID 143573400) has the molecular formula C24H43N3O3 and a molecular weight of 421.63 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane
PubChem CID143573400
Molecular FormulaC24H43N3O3
Molecular Weight421.63 g/mol
Exact Mass421.33
IUPAC Nametert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane
SMILESCC.CC.CN(C)/C=C(/C(=O)C1=CCCC=C1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31N3O3.2C2H6/c1-20(2,3)26-19(25)23-13-11-22(12-14-23)17(15-21(4)5)18(24)16-9-7-6-8-10-16;2*1-2/h7,9-10,15H,6,8,11-14H2,1-5H3;2*1-2H3/b17-15-;;
InChIKeyBKTDTWLEWXQYBC-ODBGOXANSA-N
XLogP4.84
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate
CID 142926902
tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate
CID 110312073
di(cyclohexa-1,5-dien-1-yl)methanone;ethane
CID 144664025
tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate
CID 15418755
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl 2,6-bis(ethenyl)-4H-pyridine-1-carboxylate
CID 86054918
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 4-ethanethioylpiperazine-1-carboxylate
CID 175151443
tert-butyl 4-(4-acetylpiperazine-1-carbonyl)piperazine-1-carboxylate
CID 20716162
tert-butyl 4-[(Z)-1-aminoprop-1-en-2-yl]piperazine-1-carboxylate;ethane
CID 123541126
tert-butyl 5-amino-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146855386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane (CID 143573400) is tert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane is CC.CC.CN(C)/C=C(/C(=O)C1=CCCC=C1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane?
The InChIKey is BKTDTWLEWXQYBC-ODBGOXANSA-N. The full InChI is InChI=1S/C20H31N3O3.2C2H6/c1-20(2,3)26-19(25)23-13-11-22(12-14-23)17(15-21(4)5)18(24)16-9-7-6-8-10-16;2*1-2/h7,9-10,15H,6,8,11-14H2,1-5H3;2*1-2H3/b17-15-;;.
What are the key properties of tert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane?
tert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane has a molecular weight of 421.63 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-(dimethylamino)-3-oxoprop-1-en-2-yl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 143573400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).