[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone

C26H29N3O — CID 657077

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone
SMILESNCc1cccc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1
InChIInChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2
InChIKeyCCLHROFBSWWOQO-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.35
Rot. Bonds6

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone (PubChem CID 657077) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone
PubChem CID657077
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone
SMILESNCc1cccc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1
InChIInChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2
InChIKeyCCLHROFBSWWOQO-UHFFFAOYSA-N
XLogP4.35
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone (CID 657077) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone is NCc1cccc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone?
The InChIKey is CCLHROFBSWWOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone has a molecular weight of 399.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 657077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).