2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone

C25H29ClN2O4 — CID 110081704

IUPAC2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(CC1(COc2ccccc2)CCCN(C(=O)c2cccc(Cl)c2)C1)N1CCOCC1
InChIInChI=1S/C25H29ClN2O4/c26-21-7-4-6-20(16-21)24(30)28-11-5-10-25(18-28,19-32-22-8-2-1-3-9-22)17-23(29)27-12-14-31-15-13-27/h1-4,6-9,16H,5,10-15,17-19H2
InChIKeyYFEXANUMPZVBGF-UHFFFAOYSA-N
MW456.97 g/mol
LogP3.89
Rot. Bonds6

About 2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone

2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 110081704) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is 2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID110081704
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(CC1(COc2ccccc2)CCCN(C(=O)c2cccc(Cl)c2)C1)N1CCOCC1
InChIInChI=1S/C25H29ClN2O4/c26-21-7-4-6-20(16-21)24(30)28-11-5-10-25(18-28,19-32-22-8-2-1-3-9-22)17-23(29)27-12-14-31-15-13-27/h1-4,6-9,16H,5,10-15,17-19H2
InChIKeyYFEXANUMPZVBGF-UHFFFAOYSA-N
XLogP3.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 155990434
2-[(3R)-1-benzoyl-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124946304
2-[1-(4-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080728
2-[1-(3-chlorobenzoyl)-4-[(3-chlorophenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079907
2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124982974
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124966929
2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078169
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735
2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124980872
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 125023568
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 125023569

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone (CID 110081704) is 2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone is O=C(CC1(COc2ccccc2)CCCN(C(=O)c2cccc(Cl)c2)C1)N1CCOCC1.
What is the InChIKey of 2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is YFEXANUMPZVBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c26-21-7-4-6-20(16-21)24(30)28-11-5-10-25(18-28,19-32-22-8-2-1-3-9-22)17-23(29)27-12-14-31-15-13-27/h1-4,6-9,16H,5,10-15,17-19H2.
What are the key properties of 2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 456.97 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110081704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).