3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one

C37H46N2O6 — CID 138377511

IUPAC3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)cc(C(=O)C(=Cc2ccc(OCCN3CCN(C4CCCCC4)CC3)cc2)c2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C37H46N2O6/c1-41-32-21-28(22-33(25-32)42-2)36(37(40)29-23-34(43-3)26-35(24-29)44-4)20-27-10-12-31(13-11-27)45-19-18-38-14-16-39(17-15-38)30-8-6-5-7-9-30/h10-13,20-26,30H,5-9,14-19H2,1-4H3
InChIKeyNDGNLANKUFQMNC-UHFFFAOYSA-N
MW614.78 g/mol
LogP6.47
Rot. Bonds13

About 3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one

3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 138377511) has the molecular formula C37H46N2O6 and a molecular weight of 614.78 g/mol. Its IUPAC name is 3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID138377511
Molecular FormulaC37H46N2O6
Molecular Weight614.78 g/mol
Exact Mass614.34
IUPAC Name3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)cc(C(=O)C(=Cc2ccc(OCCN3CCN(C4CCCCC4)CC3)cc2)c2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C37H46N2O6/c1-41-32-21-28(22-33(25-32)42-2)36(37(40)29-23-34(43-3)26-35(24-29)44-4)20-27-10-12-31(13-11-27)45-19-18-38-14-16-39(17-15-38)30-8-6-5-7-9-30/h10-13,20-26,30H,5-9,14-19H2,1-4H3
InChIKeyNDGNLANKUFQMNC-UHFFFAOYSA-N
XLogP6.47
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.78
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-cycloheptyl-N-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carboxamide
CID 113110265
(Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 101023121
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 27847337
4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide
CID 134700418
(E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 6433865
(E)-1-(2-hydroxy-4-phosphanyloxyphenyl)-2-(4-phosphanyloxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 59962426
1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 17385067
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 61441389
1-(4-cyclohexylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 69022770
1-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878195
(4-cyclohexylpiperazin-1-yl)-(4-propoxyphenyl)methanone
CID 17249054

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one (CID 138377511) is 3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)cc(C(=O)C(=Cc2ccc(OCCN3CCN(C4CCCCC4)CC3)cc2)c2cc(OC)cc(OC)c2)c1.
What is the InChIKey of 3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is NDGNLANKUFQMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O6/c1-41-32-21-28(22-33(25-32)42-2)36(37(40)29-23-34(43-3)26-35(24-29)44-4)20-27-10-12-31(13-11-27)45-19-18-38-14-16-39(17-15-38)30-8-6-5-7-9-30/h10-13,20-26,30H,5-9,14-19H2,1-4H3.
What are the key properties of 3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one?
3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 614.78 g/mol, XLogP of 6.47, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-cyclohexylpiperazin-1-yl)ethoxy]phenyl]-1,2-bis(3,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 138377511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).