2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone

C17H24N4O3 — CID 122134713

IUPAC2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone
SMILESCN(C)CCCOC1CCN(C(=O)c2ccc3nonc3c2)CC1
InChIInChI=1S/C17H24N4O3/c1-20(2)8-3-11-23-14-6-9-21(10-7-14)17(22)13-4-5-15-16(12-13)19-24-18-15/h4-5,12,14H,3,6-11H2,1-2H3
InChIKeyBLGJLRSXOHYBNY-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.80
Rot. Bonds6

About 2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone

2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone (PubChem CID 122134713) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone
PubChem CID122134713
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone
SMILESCN(C)CCCOC1CCN(C(=O)c2ccc3nonc3c2)CC1
InChIInChI=1S/C17H24N4O3/c1-20(2)8-3-11-23-14-6-9-21(10-7-14)17(22)13-4-5-15-16(12-13)19-24-18-15/h4-5,12,14H,3,6-11H2,1-2H3
InChIKeyBLGJLRSXOHYBNY-UHFFFAOYSA-N
XLogP1.80
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,1,3-benzoxadiazol-5-yl-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70763307
[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 91836669
[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70755584
2,1,3-benzoxadiazol-5-yl-[(2R)-2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97147736
[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119662913
2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95894833
2,1,3-benzoxadiazol-5-yl-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95894834
[4-(3-aminopropoxy)piperidin-1-yl]-(3-bromophenyl)methanone
CID 79735516
3-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 3364678
[4-(3-aminopropoxy)piperidin-1-yl]-(3-iodophenyl)methanone;hydrochloride
CID 119661929
2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
CID 56908568
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 119664685

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone?
The IUPAC name of 2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone (CID 122134713) is 2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone?
The canonical SMILES for 2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone is CN(C)CCCOC1CCN(C(=O)c2ccc3nonc3c2)CC1.
What is the InChIKey of 2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone?
The InChIKey is BLGJLRSXOHYBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-20(2)8-3-11-23-14-6-9-21(10-7-14)17(22)13-4-5-15-16(12-13)19-24-18-15/h4-5,12,14H,3,6-11H2,1-2H3.
What are the key properties of 2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone?
2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone has a molecular weight of 332.40 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 122134713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).