N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C17H26N2O2 — CID 43307584

IUPACN-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCC(Nc1ccc2c(c1)OCCCO2)C1CCCN(C)C1
InChIInChI=1S/C17H26N2O2/c1-13(14-5-3-8-19(2)12-14)18-15-6-7-16-17(11-15)21-10-4-9-20-16/h6-7,11,13-14,18H,3-5,8-10,12H2,1-2H3
InChIKeySUKUAPKUMOMJEG-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.99
Rot. Bonds3

About N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 43307584) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID43307584
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC NameN-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCC(Nc1ccc2c(c1)OCCCO2)C1CCCN(C)C1
InChIInChI=1S/C17H26N2O2/c1-13(14-5-3-8-19(2)12-14)18-15-6-7-16-17(11-15)21-10-4-9-20-16/h6-7,11,13-14,18H,3-5,8-10,12H2,1-2H3
InChIKeySUKUAPKUMOMJEG-UHFFFAOYSA-N
XLogP2.99
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681754
4-iodo-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 43308680
2-fluoro-4-[1-(1-methylpiperidin-3-yl)ethylamino]phenol
CID 64795007
3-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 43307884
2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile
CID 43686795
N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43173317
4-(difluoromethoxy)-3-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 60943233
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 94439969
N-[2-chloro-4-[1-(1-methylpiperidin-3-yl)ethylamino]phenyl]acetamide
CID 43690136
N-(1-cyclopropylpropan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115903256
3-(methoxymethyl)-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 43672047
3-ethoxy-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 54865598

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 43307584) is N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is CC(Nc1ccc2c(c1)OCCCO2)C1CCCN(C)C1.
What is the InChIKey of N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is SUKUAPKUMOMJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(14-5-3-8-19(2)12-14)18-15-6-7-16-17(11-15)21-10-4-9-20-16/h6-7,11,13-14,18H,3-5,8-10,12H2,1-2H3.
What are the key properties of N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 290.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 43307584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).