N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine

C23H28N4O2 — CID 46961807

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine
SMILESCc1nn(C(C)C)c(C)c1CN(Cc1ccncc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N4O2/c1-16(2)27-18(4)21(17(3)25-27)14-26(12-19-7-9-24-10-8-19)13-20-5-6-22-23(11-20)29-15-28-22/h5-11,16H,12-15H2,1-4H3
InChIKeyVLULWMYKDMQYTO-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.41
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine (PubChem CID 46961807) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine
PubChem CID46961807
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine
SMILESCc1nn(C(C)C)c(C)c1CN(Cc1ccncc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N4O2/c1-16(2)27-18(4)21(17(3)25-27)14-26(12-19-7-9-24-10-8-19)13-20-5-6-22-23(11-20)29-15-28-22/h5-11,16H,12-15H2,1-4H3
InChIKeyVLULWMYKDMQYTO-UHFFFAOYSA-N
XLogP4.41
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol
CID 51496703
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818630
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol
CID 51492800
2-(1,3-benzodioxol-5-yl)-N-[(2-ethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 1360347
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol
CID 51496745
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 46985761
N'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine
CID 23937724
4-(1,3-benzodioxol-5-ylmethyl)pyrimidine
CID 91734828
N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 75430689
1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
CID 43818296
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-ethyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
CID 18437477
4-[1-(1,3-benzodioxol-5-yl)-1-chloropropan-2-yl]pyridine
CID 66461171

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine (CID 46961807) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine is Cc1nn(C(C)C)c(C)c1CN(Cc1ccncc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine?
The InChIKey is VLULWMYKDMQYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16(2)27-18(4)21(17(3)25-27)14-26(12-19-7-9-24-10-8-19)13-20-5-6-22-23(11-20)29-15-28-22/h5-11,16H,12-15H2,1-4H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine has a molecular weight of 392.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine is sourced from PubChem (CID 46961807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).