1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one

C18H26N2O3 — CID 124573406

IUPAC1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
SMILESNC[C@H]1CCCCN1C(=O)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H26N2O3/c19-13-15-4-1-2-9-20(15)18(21)8-6-14-5-7-16-17(12-14)23-11-3-10-22-16/h5,7,12,15H,1-4,6,8-11,13,19H2/t15-/m1/s1
InChIKeyPKNKPBIBZKDRGK-OAHLLOKOSA-N
MW318.42 g/mol
LogP2.12
Rot. Bonds4

About 1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one

1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one (PubChem CID 124573406) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
PubChem CID124573406
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
SMILESNC[C@H]1CCCCN1C(=O)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H26N2O3/c19-13-15-4-1-2-9-20(15)18(21)8-6-14-5-7-16-17(12-14)23-11-3-10-22-16/h5,7,12,15H,1-4,6,8-11,13,19H2/t15-/m1/s1
InChIKeyPKNKPBIBZKDRGK-OAHLLOKOSA-N
XLogP2.12
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
CID 119468657
3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 51095041
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 62366943
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 119469653
1-[2-(aminomethyl)azepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 116639940
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one
CID 119467261
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355315
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119466699
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119467317
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-cyclopentyloxyphenyl)propan-1-one;hydrochloride
CID 119469306
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S,3R)-2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one
CID 124883622

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one?
The IUPAC name of 1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one (CID 124573406) is 1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one.
What is the SMILES notation for 1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one?
The canonical SMILES for 1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one is NC[C@H]1CCCCN1C(=O)CCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one?
The InChIKey is PKNKPBIBZKDRGK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N2O3/c19-13-15-4-1-2-9-20(15)18(21)8-6-14-5-7-16-17(12-14)23-11-3-10-22-16/h5,7,12,15H,1-4,6,8-11,13,19H2/t15-/m1/s1.
What are the key properties of 1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one?
1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one has a molecular weight of 318.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one is sourced from PubChem (CID 124573406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).