N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine

C17H26N2O2 — CID 115716425

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine
SMILESCC1CN(C)CCC1NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H26N2O2/c1-13-12-19(2)7-6-15(13)18-11-14-4-5-16-17(10-14)21-9-3-8-20-16/h4-5,10,13,15,18H,3,6-9,11-12H2,1-2H3
InChIKeyKQIHPCRMIDDOQR-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.28
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine (PubChem CID 115716425) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine
PubChem CID115716425
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine
SMILESCC1CN(C)CCC1NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H26N2O2/c1-13-12-19(2)7-6-15(13)18-11-14-4-5-16-17(10-14)21-9-3-8-20-16/h4-5,10,13,15,18H,3,6-9,11-12H2,1-2H3
InChIKeyKQIHPCRMIDDOQR-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[(3S,4R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylpiperidin-1-yl]methanone
CID 97024600
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol
CID 62358859
N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxycyclopentan-1-amine
CID 62087852
N-[(3,5-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine
CID 113260030
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpiperidin-3-amine
CID 61171948
(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
CID 11882183
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
4-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]pyridine-2-carbonitrile
CID 114503453
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60870505
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol
CID 60870118
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexanamine;ethane
CID 142837750

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine (CID 115716425) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine is CC1CN(C)CCC1NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine?
The InChIKey is KQIHPCRMIDDOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-12-19(2)7-6-15(13)18-11-14-4-5-16-17(10-14)21-9-3-8-20-16/h4-5,10,13,15,18H,3,6-9,11-12H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine has a molecular weight of 290.41 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine is sourced from PubChem (CID 115716425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).