[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone

C21H24N4O2 — CID 20972211

IUPAC[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCN(Cc3noc4ccccc34)CC2)c1
InChIInChI=1S/C21H24N4O2/c1-23(2)17-7-5-6-16(14-17)21(26)25-12-10-24(11-13-25)15-19-18-8-3-4-9-20(18)27-22-19/h3-9,14H,10-13,15H2,1-2H3
InChIKeyVALIBCPIXPPJSM-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.85
Rot. Bonds4

About [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone

[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone (PubChem CID 20972211) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
PubChem CID20972211
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CCN(Cc3noc4ccccc34)CC2)c1
InChIInChI=1S/C21H24N4O2/c1-23(2)17-7-5-6-16(14-17)21(26)25-12-10-24(11-13-25)15-19-18-8-3-4-9-20(18)27-22-19/h3-9,14H,10-13,15H2,1-2H3
InChIKeyVALIBCPIXPPJSM-UHFFFAOYSA-N
XLogP2.85
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone
CID 50822593
[3-(dimethylamino)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856681
N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 50822575
[3-(dimethylamino)phenyl]-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30086319
[3-(dimethylamino)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 35438430
1-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110741465
[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 46379720
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
[3-(dimethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 2598413
[3-(dimethylamino)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6213753
[3-(dimethylamino)phenyl]-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methanone
CID 22581254
[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone
CID 20972229

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The IUPAC name of [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone (CID 20972211) is [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The canonical SMILES for [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone is CN(C)c1cccc(C(=O)N2CCN(Cc3noc4ccccc34)CC2)c1.
What is the InChIKey of [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The InChIKey is VALIBCPIXPPJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-23(2)17-7-5-6-16(14-17)21(26)25-12-10-24(11-13-25)15-19-18-8-3-4-9-20(18)27-22-19/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone?
[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone has a molecular weight of 364.45 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 20972211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).