ethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C19H28N2O — CID 166157771

IUPACethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC.CC(=O)N1CC=C(c2ccccc2[C@H]2CCCN2)CC1
InChIInChI=1S/C17H22N2O.C2H6/c1-13(20)19-11-8-14(9-12-19)15-5-2-3-6-16(15)17-7-4-10-18-17;1-2/h2-3,5-6,8,17-18H,4,7,9-12H2,1H3;1-2H3/t17-;/m1./s1
InChIKeyJXESAEGVBBCEIK-UNTBIKODSA-N
MW300.45 g/mol
LogP3.77
Rot. Bonds2

About ethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

ethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 166157771) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is ethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID166157771
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Nameethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC.CC(=O)N1CC=C(c2ccccc2[C@H]2CCCN2)CC1
InChIInChI=1S/C17H22N2O.C2H6/c1-13(20)19-11-8-14(9-12-19)15-5-2-3-6-16(15)17-7-4-10-18-17;1-2/h2-3,5-6,8,17-18H,4,7,9-12H2,1H3;1-2H3/t17-;/m1./s1
InChIKeyJXESAEGVBBCEIK-UNTBIKODSA-N
XLogP3.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of ethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 166157771) is ethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for ethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for ethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC.CC(=O)N1CC=C(c2ccccc2[C@H]2CCCN2)CC1.
What is the InChIKey of ethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is JXESAEGVBBCEIK-UNTBIKODSA-N. The full InChI is InChI=1S/C17H22N2O.C2H6/c1-13(20)19-11-8-14(9-12-19)15-5-2-3-6-16(15)17-7-4-10-18-17;1-2/h2-3,5-6,8,17-18H,4,7,9-12H2,1H3;1-2H3/t17-;/m1./s1.
What are the key properties of ethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
ethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 300.45 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[2-[(2R)-pyrrolidin-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 166157771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).