(E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione

C21H29NO2 — CID 176695864

IUPAC(E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione
SMILESCCCc1ccc(C(=O)/C=C/C(=O)N2CCC(C(C)C)CC2)cc1
InChIInChI=1S/C21H29NO2/c1-4-5-17-6-8-19(9-7-17)20(23)10-11-21(24)22-14-12-18(13-15-22)16(2)3/h6-11,16,18H,4-5,12-15H2,1-3H3/b11-10+
InChIKeyDQDNRMVDRPNBQE-ZHACJKMWSA-N
MW327.47 g/mol
LogP4.27
Rot. Bonds6

About (E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione

(E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione (PubChem CID 176695864) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione
PubChem CID176695864
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione
SMILESCCCc1ccc(C(=O)/C=C/C(=O)N2CCC(C(C)C)CC2)cc1
InChIInChI=1S/C21H29NO2/c1-4-5-17-6-8-19(9-7-17)20(23)10-11-21(24)22-14-12-18(13-15-22)16(2)3/h6-11,16,18H,4-5,12-15H2,1-3H3/b11-10+
InChIKeyDQDNRMVDRPNBQE-ZHACJKMWSA-N
XLogP4.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-propan-2-ylcyclohexyl)-(4-propylphenyl)methanone
CID 65425046
(4-butylphenyl)-[4-(2-methylpropyl)piperidin-1-yl]methanone
CID 90987266
3-(4-chlorophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 21025482
3-phenyl-1-(4-propylphenyl)prop-2-en-1-one
CID 162367124
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
1-[4-[1-(4-propylphenyl)ethylamino]piperidin-1-yl]ethanone
CID 43745968
4-(4-propylphenyl)piperidine-1-carboxylic acid
CID 90967974
[4-(methylaminomethyl)piperidin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 119546057
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
ethane;4-propylbenzoic acid
CID 91047964
(E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one
CID 142946353

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione?
The IUPAC name of (E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione (CID 176695864) is (E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione?
The canonical SMILES for (E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione is CCCc1ccc(C(=O)/C=C/C(=O)N2CCC(C(C)C)CC2)cc1.
What is the InChIKey of (E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione?
The InChIKey is DQDNRMVDRPNBQE-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H29NO2/c1-4-5-17-6-8-19(9-7-17)20(23)10-11-21(24)22-14-12-18(13-15-22)16(2)3/h6-11,16,18H,4-5,12-15H2,1-3H3/b11-10+.
What are the key properties of (E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione?
(E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione has a molecular weight of 327.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-propan-2-ylpiperidin-1-yl)-4-(4-propylphenyl)but-2-ene-1,4-dione is sourced from PubChem (CID 176695864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).