(Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one

C30H43ClN4O2 — CID 143208489

IUPAC(Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
SMILESC/C=C\C.Cc1nc(C2CCN(C(CO)C3CCN(C(=O)/C=C/c4cccc(Cl)c4)CC3)CC2)[nH]c1C
InChIInChI=1S/C26H35ClN4O2.C4H8/c1-18-19(2)29-26(28-18)22-10-12-30(13-11-22)24(17-32)21-8-14-31(15-9-21)25(33)7-6-20-4-3-5-23(27)16-20;1-3-4-2/h3-7,16,21-22,24,32H,8-15,17H2,1-2H3,(H,28,29);3-4H,1-2H3/b7-6+;4-3-
InChIKeyNDNNJKKPJWGUPD-BMLGIRKESA-N
MW527.15 g/mol
LogP5.75
Rot. Bonds6

About (Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one

(Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 143208489) has the molecular formula C30H43ClN4O2 and a molecular weight of 527.15 g/mol. Its IUPAC name is (Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID143208489
Molecular FormulaC30H43ClN4O2
Molecular Weight527.15 g/mol
Exact Mass526.31
IUPAC Name(Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
SMILESC/C=C\C.Cc1nc(C2CCN(C(CO)C3CCN(C(=O)/C=C/c4cccc(Cl)c4)CC3)CC2)[nH]c1C
InChIInChI=1S/C26H35ClN4O2.C4H8/c1-18-19(2)29-26(28-18)22-10-12-30(13-11-22)24(17-32)21-8-14-31(15-9-21)25(33)7-6-20-4-3-5-23(27)16-20;1-3-4-2/h3-7,16,21-22,24,32H,8-15,17H2,1-2H3,(H,28,29);3-4H,1-2H3/b7-6+;4-3-
InChIKeyNDNNJKKPJWGUPD-BMLGIRKESA-N
XLogP5.75
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.15
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[4-[1-[4-(4-chlorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
CID 58617642
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
1-[4-[1-[4-(4-fluorophenyl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 76839726
3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-(4-pyridin-4-ylpiperidin-1-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
CID 76839761
(E)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 11606147
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
(E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
CID 53146531
3-(3-bromo-4-fluorophenyl)-1-[4-[1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one
CID 76839744
4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide
CID 55527087
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
1-[4-[1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
CID 76839732
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one (CID 143208489) is (Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one is C/C=C\C.Cc1nc(C2CCN(C(CO)C3CCN(C(=O)/C=C/c4cccc(Cl)c4)CC3)CC2)[nH]c1C.
What is the InChIKey of (Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NDNNJKKPJWGUPD-BMLGIRKESA-N. The full InChI is InChI=1S/C26H35ClN4O2.C4H8/c1-18-19(2)29-26(28-18)22-10-12-30(13-11-22)24(17-32)21-8-14-31(15-9-21)25(33)7-6-20-4-3-5-23(27)16-20;1-3-4-2/h3-7,16,21-22,24,32H,8-15,17H2,1-2H3,(H,28,29);3-4H,1-2H3/b7-6+;4-3-.
What are the key properties of (Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one?
(Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 527.15 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;(E)-3-(3-chlorophenyl)-1-[4-[1-[4-(4,5-dimethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 143208489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).