(E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one

C20H25ClN2O4 — CID 94589862

IUPAC(E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C20H25ClN2O4/c1-26-18-4-3-17(21)14-16(18)2-5-19(24)22-8-6-15(7-9-22)20(25)23-10-12-27-13-11-23/h2-5,14-15H,6-13H2,1H3/b5-2+
InChIKeyUMQJLOMUNBZHKW-GORDUTHDSA-N
MW392.88 g/mol
LogP2.46
Rot. Bonds4

About (E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 94589862) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID94589862
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Name(E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C20H25ClN2O4/c1-26-18-4-3-17(21)14-16(18)2-5-19(24)22-8-6-15(7-9-22)20(25)23-10-12-27-13-11-23/h2-5,14-15H,6-13H2,1H3/b5-2+
InChIKeyUMQJLOMUNBZHKW-GORDUTHDSA-N
XLogP2.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
N-(5-bromo-2-pyridinyl)-1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 98930954
3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55911047
[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38492080
[4-[1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone
CID 56511112
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
[1-(5-chloro-2-hydroxybenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 51275657
3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 55914109
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 31716768
[1-(3-chlorobenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38490514
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551226

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one (CID 94589862) is (E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one is COc1ccc(Cl)cc1/C=C/C(=O)N1CCC(C(=O)N2CCOCC2)CC1.
What is the InChIKey of (E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UMQJLOMUNBZHKW-GORDUTHDSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-26-18-4-3-17(21)14-16(18)2-5-19(24)22-8-6-15(7-9-22)20(25)23-10-12-27-13-11-23/h2-5,14-15H,6-13H2,1H3/b5-2+.
What are the key properties of (E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 392.88 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 94589862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).