1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one

C21H32N2O3 — CID 70734020

IUPAC1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one
SMILESCc1cccc(OCC2CCCN(C(=O)CCCN3CCOCC3)C2)c1
InChIInChI=1S/C21H32N2O3/c1-18-5-2-7-20(15-18)26-17-19-6-3-10-23(16-19)21(24)8-4-9-22-11-13-25-14-12-22/h2,5,7,15,19H,3-4,6,8-14,16-17H2,1H3
InChIKeyRDXLYQVGMWJYAW-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.72
Rot. Bonds7

About 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one

1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one (PubChem CID 70734020) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one
PubChem CID70734020
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one
SMILESCc1cccc(OCC2CCCN(C(=O)CCCN3CCOCC3)C2)c1
InChIInChI=1S/C21H32N2O3/c1-18-5-2-7-20(15-18)26-17-19-6-3-10-23(16-19)21(24)8-4-9-22-11-13-25-14-12-22/h2,5,7,15,19H,3-4,6,8-14,16-17H2,1H3
InChIKeyRDXLYQVGMWJYAW-UHFFFAOYSA-N
XLogP2.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 70753428
[2-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 95867203
ethyl 3-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638519
1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110638509
1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 96573973
1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80660691
[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 94979993
1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride
CID 119464975
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
CID 110410652
4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one
CID 95872939
(3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid
CID 124576583

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one?
The IUPAC name of 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one (CID 70734020) is 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one?
The canonical SMILES for 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one is Cc1cccc(OCC2CCCN(C(=O)CCCN3CCOCC3)C2)c1.
What is the InChIKey of 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one?
The InChIKey is RDXLYQVGMWJYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-18-5-2-7-20(15-18)26-17-19-6-3-10-23(16-19)21(24)8-4-9-22-11-13-25-14-12-22/h2,5,7,15,19H,3-4,6,8-14,16-17H2,1H3.
What are the key properties of 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one?
1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one has a molecular weight of 360.50 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 70734020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).