[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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Related Compounds

3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride
CID 69445220
2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride
CID 174497459
3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid
CID 174497406
methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride
CID 174497374
tert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate
CID 174553662
2-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358886
[5-(aminomethyl)-4-(4-ethylphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carbonyl] 5-(aminomethyl)-4-(4-ethylphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carboxylate
CID 87886413
[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]urea
CID 174512378
methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride
CID 174497480
2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride
CID 174497476
N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]pyridine-2-carboxamide
CID 150292901
methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate
CID 69447894

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).