2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one

C21H29ClN2O4 — CID 45189623

IUPAC2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCC(CCC(=O)N2CCOCC2)CC1
InChIInChI=1S/C21H29ClN2O4/c1-16(28-19-4-2-3-18(22)15-19)21(26)24-9-7-17(8-10-24)5-6-20(25)23-11-13-27-14-12-23/h2-4,15-17H,5-14H2,1H3
InChIKeyQMBIBCCDPFQHTM-UHFFFAOYSA-N
MW408.93 g/mol
LogP2.98
Rot. Bonds6

About 2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one

2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one (PubChem CID 45189623) has the molecular formula C21H29ClN2O4 and a molecular weight of 408.93 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one
PubChem CID45189623
Molecular FormulaC21H29ClN2O4
Molecular Weight408.93 g/mol
Exact Mass408.18
IUPAC Name2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCC(CCC(=O)N2CCOCC2)CC1
InChIInChI=1S/C21H29ClN2O4/c1-16(28-19-4-2-3-18(22)15-19)21(26)24-9-7-17(8-10-24)5-6-20(25)23-11-13-27-14-12-23/h2-4,15-17H,5-14H2,1H3
InChIKeyQMBIBCCDPFQHTM-UHFFFAOYSA-N
XLogP2.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-chlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 898248
2-(3-chlorophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60957511
1-(4-aminopiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 55037082
2-(3-chlorophenoxy)-1-(4-chloropiperidin-1-yl)propan-1-one
CID 55185310
2-(3-chlorophenoxy)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115746672
(2S)-2-(3,5-dichlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 95165980
(2S)-2-(3-chlorophenoxy)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]propanamide
CID 94811457
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119934342
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
(2S)-2-(3-methoxyphenoxy)-1-morpholin-4-ylpropan-1-one
CID 92679202
1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one
CID 63395750
2-(3-iodophenoxy)-1-morpholin-4-ylpropan-1-one
CID 21101274

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one (CID 45189623) is 2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one is CC(Oc1cccc(Cl)c1)C(=O)N1CCC(CCC(=O)N2CCOCC2)CC1.
What is the InChIKey of 2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one?
The InChIKey is QMBIBCCDPFQHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O4/c1-16(28-19-4-2-3-18(22)15-19)21(26)24-9-7-17(8-10-24)5-6-20(25)23-11-13-27-14-12-23/h2-4,15-17H,5-14H2,1H3.
What are the key properties of 2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one?
2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one has a molecular weight of 408.93 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-1-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 45189623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).