[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate

C24H27N3O2 — CID 174497521

IUPAC[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate
SMILESCC(C)Cc1nc(OC(=O)c2ccccc2)cc(-c2ccc(CN)cc2)c1CN
InChIInChI=1S/C24H27N3O2/c1-16(2)12-22-21(15-26)20(18-10-8-17(14-25)9-11-18)13-23(27-22)29-24(28)19-6-4-3-5-7-19/h3-11,13,16H,12,14-15,25-26H2,1-2H3
InChIKeyWOQQLIDVPSRVBO-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.08
Rot. Bonds7

About [5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate

[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate (PubChem CID 174497521) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is [5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate.

Molecular Properties

Compound Name[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate
PubChem CID174497521
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate
SMILESCC(C)Cc1nc(OC(=O)c2ccccc2)cc(-c2ccc(CN)cc2)c1CN
InChIInChI=1S/C24H27N3O2/c1-16(2)12-22-21(15-26)20(18-10-8-17(14-25)9-11-18)13-23(27-22)29-24(28)19-6-4-3-5-7-19/h3-11,13,16H,12,14-15,25-26H2,1-2H3
InChIKeyWOQQLIDVPSRVBO-UHFFFAOYSA-N
XLogP4.08
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate?
The IUPAC name of [5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate (CID 174497521) is [5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate.
What is the SMILES notation for [5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate?
The canonical SMILES for [5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate is CC(C)Cc1nc(OC(=O)c2ccccc2)cc(-c2ccc(CN)cc2)c1CN.
What is the InChIKey of [5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate?
The InChIKey is WOQQLIDVPSRVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-16(2)12-22-21(15-26)20(18-10-8-17(14-25)9-11-18)13-23(27-22)29-24(28)19-6-4-3-5-7-19/h3-11,13,16H,12,14-15,25-26H2,1-2H3.
What are the key properties of [5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate?
[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate has a molecular weight of 389.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-6-(2-methylpropyl)-2-pyridinyl] benzoate is sourced from PubChem (CID 174497521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).