1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine

C17H25ClN2O2 — CID 119922474

IUPAC1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine
SMILESCNCC1CCN(Cc2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C17H25ClN2O2/c1-19-11-13-3-5-20(6-4-13)12-14-9-15(18)17-16(10-14)21-7-2-8-22-17/h9-10,13,19H,2-8,11-12H2,1H3
InChIKeyJLQYVIBKWPOCNQ-UHFFFAOYSA-N
MW324.85 g/mol
LogP2.93
Rot. Bonds4

About 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine

1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine (PubChem CID 119922474) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine
PubChem CID119922474
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine
SMILESCNCC1CCN(Cc2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C17H25ClN2O2/c1-19-11-13-3-5-20(6-4-13)12-14-9-15(18)17-16(10-14)21-7-2-8-22-17/h9-10,13,19H,2-8,11-12H2,1H3
InChIKeyJLQYVIBKWPOCNQ-UHFFFAOYSA-N
XLogP2.93
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine with MolForge

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Related Compounds

1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63264201
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 24580193
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylpiperidin-3-amine
CID 62547412
2-[(4R)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]azepan-4-yl]acetic acid
CID 129489197
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119544338
1-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-yl]ethanol
CID 103656892
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908936
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 61204325
4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylmorpholine
CID 134055216
5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 43065580
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 38401142
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111386270

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine (CID 119922474) is 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine is CNCC1CCN(Cc2cc(Cl)c3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine?
The InChIKey is JLQYVIBKWPOCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-19-11-13-3-5-20(6-4-13)12-14-9-15(18)17-16(10-14)21-7-2-8-22-17/h9-10,13,19H,2-8,11-12H2,1H3.
What are the key properties of 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine?
1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine has a molecular weight of 324.85 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine is sourced from PubChem (CID 119922474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).