1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

C22H24N2O4 — CID 31187475

IUPAC1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1OC
InChIInChI=1S/C22H24N2O4/c1-26-19-8-7-15(13-20(19)27-2)14-21(25)24-11-9-16(10-12-24)22-23-17-5-3-4-6-18(17)28-22/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyOAQMOBYQUOWTCE-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.79
Rot. Bonds5

About 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 31187475) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID31187475
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1OC
InChIInChI=1S/C22H24N2O4/c1-26-19-8-7-15(13-20(19)27-2)14-21(25)24-11-9-16(10-12-24)22-23-17-5-3-4-6-18(17)28-22/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyOAQMOBYQUOWTCE-UHFFFAOYSA-N
XLogP3.79
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 24545076
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 55330464
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55410711
4-(1,3-benzoxazol-2-yl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 86912723
3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one
CID 55454448
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 51231314
2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid
CID 21008031
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 21008002
3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137001798
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 17489605
4-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
CID 55733706

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 31187475) is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1OC.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is OAQMOBYQUOWTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-26-19-8-7-15(13-20(19)27-2)14-21(25)24-11-9-16(10-12-24)22-23-17-5-3-4-6-18(17)28-22/h3-8,13,16H,9-12,14H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 380.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 31187475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).