3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one

C19H31N3O — CID 97322867

IUPAC3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one
SMILESCC[C@@H](NC1CCN(C(=O)CC(C)(C)C)CC1)c1ccncc1
InChIInChI=1S/C19H31N3O/c1-5-17(15-6-10-20-11-7-15)21-16-8-12-22(13-9-16)18(23)14-19(2,3)4/h6-7,10-11,16-17,21H,5,8-9,12-14H2,1-4H3/t17-/m1/s1
InChIKeyCOYYQBARUNWOIM-QGZVFWFLSA-N
MW317.48 g/mol
LogP3.55
Rot. Bonds5

About 3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one

3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one (PubChem CID 97322867) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one
PubChem CID97322867
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one
SMILESCC[C@@H](NC1CCN(C(=O)CC(C)(C)C)CC1)c1ccncc1
InChIInChI=1S/C19H31N3O/c1-5-17(15-6-10-20-11-7-15)21-16-8-12-22(13-9-16)18(23)14-19(2,3)4/h6-7,10-11,16-17,21H,5,8-9,12-14H2,1-4H3/t17-/m1/s1
InChIKeyCOYYQBARUNWOIM-QGZVFWFLSA-N
XLogP3.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one (CID 97322867) is 3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one is CC[C@@H](NC1CCN(C(=O)CC(C)(C)C)CC1)c1ccncc1.
What is the InChIKey of 3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one?
The InChIKey is COYYQBARUNWOIM-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H31N3O/c1-5-17(15-6-10-20-11-7-15)21-16-8-12-22(13-9-16)18(23)14-19(2,3)4/h6-7,10-11,16-17,21H,5,8-9,12-14H2,1-4H3/t17-/m1/s1.
What are the key properties of 3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one has a molecular weight of 317.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 97322867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).