N-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide

C27H33N3O4 — CID 44760607

IUPACN-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)C3CC=CCC3C(=O)NCCc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C27H33N3O4/c1-34-23-12-8-21(9-13-23)29-16-18-30(19-17-29)27(33)25-5-3-2-4-24(25)26(32)28-15-14-20-6-10-22(31)11-7-20/h2-3,6-13,24-25,31H,4-5,14-19H2,1H3,(H,28,32)
InChIKeyOEOZQJWQGXJODG-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.99
Rot. Bonds7

About N-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide

N-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide (PubChem CID 44760607) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide
PubChem CID44760607
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)C3CC=CCC3C(=O)NCCc3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C27H33N3O4/c1-34-23-12-8-21(9-13-23)29-16-18-30(19-17-29)27(33)25-5-3-2-4-24(25)26(32)28-15-14-20-6-10-22(31)11-7-20/h2-3,6-13,24-25,31H,4-5,14-19H2,1H3,(H,28,32)
InChIKeyOEOZQJWQGXJODG-UHFFFAOYSA-N
XLogP2.99
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 737691
N-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989697
N-benzyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide
CID 109135029
N-[4-(4-hydroxyphenyl)butan-2-yl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55589558
3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-N-(2-phenylethyl)propanamide
CID 108947958
2-(4-methoxyphenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]acetamide
CID 16889551
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 109025749
6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3710979
N-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109025748
(1R,6S)-N-(4-methoxyphenyl)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
CID 728952
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 6470922
(3R)-1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 93331110

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide (CID 44760607) is N-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide is COc1ccc(N2CCN(C(=O)C3CC=CCC3C(=O)NCCc3ccc(O)cc3)CC2)cc1.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is OEOZQJWQGXJODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-34-23-12-8-21(9-13-23)29-16-18-30(19-17-29)27(33)25-5-3-2-4-24(25)26(32)28-15-14-20-6-10-22(31)11-7-20/h2-3,6-13,24-25,31H,4-5,14-19H2,1H3,(H,28,32).
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide?
N-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 44760607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).