2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone

C25H37N3O3 — CID 155990479

IUPAC2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C25H37N3O3/c29-23(27-15-5-2-6-16-27)19-25(21-31-22-9-3-1-4-10-22)11-17-28(18-12-25)24(30)20-26-13-7-8-14-26/h1,3-4,9-10H,2,5-8,11-21H2
InChIKeyRZIRXVWVRMEFHL-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.17
Rot. Bonds7

About 2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone

2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 155990479) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID155990479
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C25H37N3O3/c29-23(27-15-5-2-6-16-27)19-25(21-31-22-9-3-1-4-10-22)11-17-28(18-12-25)24(30)20-26-13-7-8-14-26/h1,3-4,9-10H,2,5-8,11-21H2
InChIKeyRZIRXVWVRMEFHL-UHFFFAOYSA-N
XLogP3.17
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-chlorophenoxy)methyl]-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080381
(2R)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 124962429
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110079755
2-[1-(6-methylpyridine-3-carbonyl)-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 155990482
3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 110081781
2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110081621
2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080615
3-methyl-1-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 124945844
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
1-[3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 110081460
1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 125023527
2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124983058

Frequently Asked Questions

What is the IUPAC name of 2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone (CID 155990479) is 2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone is O=C(CN1CCCC1)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1.
What is the InChIKey of 2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is RZIRXVWVRMEFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c29-23(27-15-5-2-6-16-27)19-25(21-31-22-9-3-1-4-10-22)11-17-28(18-12-25)24(30)20-26-13-7-8-14-26/h1,3-4,9-10H,2,5-8,11-21H2.
What are the key properties of 2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone?
2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 427.59 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 155990479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).