[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

C20H29ClN2O3 — CID 86824512

IUPAC[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESCCCCN(C)CC1CCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C20H29ClN2O3/c1-3-4-7-22(2)14-15-5-8-23(9-6-15)20(24)16-12-17(21)19-18(13-16)25-10-11-26-19/h12-13,15H,3-11,14H2,1-2H3
InChIKeyJUXNMTBHQPHOGQ-UHFFFAOYSA-N
MW380.92 g/mol
LogP3.70
Rot. Bonds6

About [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (PubChem CID 86824512) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.

Molecular Properties

Compound Name[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
PubChem CID86824512
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Name[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESCCCCN(C)CC1CCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C20H29ClN2O3/c1-3-4-7-22(2)14-15-5-8-23(9-6-15)20(24)16-12-17(21)19-18(13-16)25-10-11-26-19/h12-13,15H,3-11,14H2,1-2H3
InChIKeyJUXNMTBHQPHOGQ-UHFFFAOYSA-N
XLogP3.70
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone with MolForge

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Related Compounds

ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate
CID 35512697
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-ethylmorpholin-4-yl]methanone
CID 38001053
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
(2-bromophenyl)-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 87011264
[4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 119520626
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
CID 38000552
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-methoxyethanone
CID 61244693
[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 86824416
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 35811749
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 86824492
tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate
CID 56809137

Frequently Asked Questions

What is the IUPAC name of [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The IUPAC name of [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (CID 86824512) is [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.
What is the SMILES notation for [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The canonical SMILES for [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is CCCCN(C)CC1CCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)CC1.
What is the InChIKey of [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The InChIKey is JUXNMTBHQPHOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c1-3-4-7-22(2)14-15-5-8-23(9-6-15)20(24)16-12-17(21)19-18(13-16)25-10-11-26-19/h12-13,15H,3-11,14H2,1-2H3.
What are the key properties of [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone has a molecular weight of 380.92 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is sourced from PubChem (CID 86824512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).