[(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone

C18H21N3O2 — CID 122516108

IUPAC[(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone
SMILESNCc1ccnc(O[C@H]2CCCN(C(=O)c3ccccc3)C2)c1
InChIInChI=1S/C18H21N3O2/c19-12-14-8-9-20-17(11-14)23-16-7-4-10-21(13-16)18(22)15-5-2-1-3-6-15/h1-3,5-6,8-9,11,16H,4,7,10,12-13,19H2/t16-/m0/s1
InChIKeyLXVLQMHTKLDKKV-INIZCTEOSA-N
MW311.39 g/mol
LogP2.22
Rot. Bonds4

About [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone

[(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone (PubChem CID 122516108) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone
PubChem CID122516108
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name[(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone
SMILESNCc1ccnc(O[C@H]2CCCN(C(=O)c3ccccc3)C2)c1
InChIInChI=1S/C18H21N3O2/c19-12-14-8-9-20-17(11-14)23-16-7-4-10-21(13-16)18(22)15-5-2-1-3-6-15/h1-3,5-6,8-9,11,16H,4,7,10,12-13,19H2/t16-/m0/s1
InChIKeyLXVLQMHTKLDKKV-INIZCTEOSA-N
XLogP2.22
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone (CID 122516108) is [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone is NCc1ccnc(O[C@H]2CCCN(C(=O)c3ccccc3)C2)c1.
What is the InChIKey of [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone?
The InChIKey is LXVLQMHTKLDKKV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O2/c19-12-14-8-9-20-17(11-14)23-16-7-4-10-21(13-16)18(22)15-5-2-1-3-6-15/h1-3,5-6,8-9,11,16H,4,7,10,12-13,19H2/t16-/m0/s1.
What are the key properties of [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone?
[(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone has a molecular weight of 311.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 122516108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).