[4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone

C17H20N4O — CID 54024487

IUPAC[4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESNCc1ncccc1-c1ccc(C(=O)N2CCNCC2)cc1
InChIInChI=1S/C17H20N4O/c18-12-16-15(2-1-7-20-16)13-3-5-14(6-4-13)17(22)21-10-8-19-9-11-21/h1-7,19H,8-12,18H2
InChIKeyLBFKSZFZCBOWCX-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.25
Rot. Bonds3

About [4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone

[4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (PubChem CID 54024487) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is [4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
PubChem CID54024487
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name[4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESNCc1ncccc1-c1ccc(C(=O)N2CCNCC2)cc1
InChIInChI=1S/C17H20N4O/c18-12-16-15(2-1-7-20-16)13-3-5-14(6-4-13)17(22)21-10-8-19-9-11-21/h1-7,19H,8-12,18H2
InChIKeyLBFKSZFZCBOWCX-UHFFFAOYSA-N
XLogP1.25
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (CID 54024487) is [4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is NCc1ncccc1-c1ccc(C(=O)N2CCNCC2)cc1.
What is the InChIKey of [4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is LBFKSZFZCBOWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c18-12-16-15(2-1-7-20-16)13-3-5-14(6-4-13)17(22)21-10-8-19-9-11-21/h1-7,19H,8-12,18H2.
What are the key properties of [4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
[4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 296.37 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(aminomethyl)-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 54024487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).