1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone

C34H34N6O — CID 66695356

IUPAC1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C34H34N6O/c1-27(41)30-19-28(21-39(23-31-10-2-6-14-35-31)24-32-11-3-7-15-36-32)18-29(20-30)22-40(25-33-12-4-8-16-37-33)26-34-13-5-9-17-38-34/h2-20H,21-26H2,1H3
InChIKeyXCPZBODRIMIXGR-UHFFFAOYSA-N
MW542.69 g/mol
LogP5.87
Rot. Bonds13

About 1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone

1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone (PubChem CID 66695356) has the molecular formula C34H34N6O and a molecular weight of 542.69 g/mol. Its IUPAC name is 1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone
PubChem CID66695356
Molecular FormulaC34H34N6O
Molecular Weight542.69 g/mol
Exact Mass542.28
IUPAC Name1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C34H34N6O/c1-27(41)30-19-28(21-39(23-31-10-2-6-14-35-31)24-32-11-3-7-15-36-32)18-29(20-30)22-40(25-33-12-4-8-16-37-33)26-34-13-5-9-17-38-34/h2-20H,21-26H2,1H3
InChIKeyXCPZBODRIMIXGR-UHFFFAOYSA-N
XLogP5.87
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone (CID 66695356) is 1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone is CC(=O)c1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of 1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone?
The InChIKey is XCPZBODRIMIXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O/c1-27(41)30-19-28(21-39(23-31-10-2-6-14-35-31)24-32-11-3-7-15-36-32)18-29(20-30)22-40(25-33-12-4-8-16-37-33)26-34-13-5-9-17-38-34/h2-20H,21-26H2,1H3.
What are the key properties of 1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone?
1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone has a molecular weight of 542.69 g/mol, XLogP of 5.87, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone is sourced from PubChem (CID 66695356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).