2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C25H31ClN4O3 — CID 110081518

IUPAC2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2(COc3ccccc3)CCCN(C(=O)c3cccnc3Cl)C2)CC1
InChIInChI=1S/C25H31ClN4O3/c1-28-13-15-29(16-14-28)22(31)17-25(19-33-20-7-3-2-4-8-20)10-6-12-30(18-25)24(32)21-9-5-11-27-23(21)26/h2-5,7-9,11H,6,10,12-19H2,1H3
InChIKeyNCVDZKPLNDZBLN-UHFFFAOYSA-N
MW471.00 g/mol
LogP3.20
Rot. Bonds6

About 2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110081518) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is 2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110081518
Molecular FormulaC25H31ClN4O3
Molecular Weight471.00 g/mol
Exact Mass470.21
IUPAC Name2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2(COc3ccccc3)CCCN(C(=O)c3cccnc3Cl)C2)CC1
InChIInChI=1S/C25H31ClN4O3/c1-28-13-15-29(16-14-28)22(31)17-25(19-33-20-7-3-2-4-8-20)10-6-12-30(18-25)24(32)21-9-5-11-27-23(21)26/h2-5,7-9,11H,6,10,12-19H2,1H3
InChIKeyNCVDZKPLNDZBLN-UHFFFAOYSA-N
XLogP3.20
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-fluorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081498
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125025759
2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125017426
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]acetamide
CID 125000182
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124989240
2-[(3S)-1-(2-bromobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124983058
(2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 124966274
2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080234
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
2-[3-(phenoxymethyl)-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081457
2-[3-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078064
2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078054

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110081518) is 2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CC2(COc3ccccc3)CCCN(C(=O)c3cccnc3Cl)C2)CC1.
What is the InChIKey of 2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is NCVDZKPLNDZBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-28-13-15-29(16-14-28)22(31)17-25(19-33-20-7-3-2-4-8-20)10-6-12-30(18-25)24(32)21-9-5-11-27-23(21)26/h2-5,7-9,11H,6,10,12-19H2,1H3.
What are the key properties of 2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 471.00 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110081518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).