[4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

C23H25N3O4 — CID 171329094

IUPAC[4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESCN(Cc1noc2ccccc12)C1CCN(C(=O)c2cccc3c2OCCO3)CC1
InChIInChI=1S/C23H25N3O4/c1-25(15-19-17-5-2-3-7-20(17)30-24-19)16-9-11-26(12-10-16)23(27)18-6-4-8-21-22(18)29-14-13-28-21/h2-8,16H,9-15H2,1H3
InChIKeyNTPJQCVEFYSDPH-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.34
Rot. Bonds4

About [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

[4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (PubChem CID 171329094) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.

Molecular Properties

Compound Name[4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
PubChem CID171329094
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESCN(Cc1noc2ccccc12)C1CCN(C(=O)c2cccc3c2OCCO3)CC1
InChIInChI=1S/C23H25N3O4/c1-25(15-19-17-5-2-3-7-20(17)30-24-19)16-9-11-26(12-10-16)23(27)18-6-4-8-21-22(18)29-14-13-28-21/h2-8,16H,9-15H2,1H3
InChIKeyNTPJQCVEFYSDPH-UHFFFAOYSA-N
XLogP3.34
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 171338016
2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
CID 129341908
2,3-dihydro-1,4-benzodioxin-5-yl-[4-[1-hydroxy-2-[2-methoxyethyl(methyl)amino]ethyl]piperidin-1-yl]methanone
CID 154820709
2,3-dihydro-1,4-benzodioxin-5-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746515
N-(1,2-benzoxazol-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 171329070
4-[[4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]methyl]-1-methylpyridin-2-one
CID 171328941
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
[4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 171336353
2,3-dihydro-1,4-benzodioxin-5-yl-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999606
2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 99606745
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one
CID 62046592
2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone
CID 91819170

Frequently Asked Questions

What is the IUPAC name of [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The IUPAC name of [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (CID 171329094) is [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.
What is the SMILES notation for [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The canonical SMILES for [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is CN(Cc1noc2ccccc12)C1CCN(C(=O)c2cccc3c2OCCO3)CC1.
What is the InChIKey of [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The InChIKey is NTPJQCVEFYSDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-25(15-19-17-5-2-3-7-20(17)30-24-19)16-9-11-26(12-10-16)23(27)18-6-4-8-21-22(18)29-14-13-28-21/h2-8,16H,9-15H2,1H3.
What are the key properties of [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
[4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone has a molecular weight of 407.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,2-benzoxazol-3-ylmethyl(methyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is sourced from PubChem (CID 171329094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).