N-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine

C18H24N4O3 — CID 53499603

IUPACN-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1nnc(CN(Cc2cccc3c2OCO3)CC2CCCO2)n1C
InChIInChI=1S/C18H24N4O3/c1-13-19-20-17(21(13)2)11-22(10-15-6-4-8-23-15)9-14-5-3-7-16-18(14)25-12-24-16/h3,5,7,15H,4,6,8-12H2,1-2H3
InChIKeyVTXIAXBQKXSZLP-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.03
Rot. Bonds6

About N-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine

N-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 53499603) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID53499603
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1nnc(CN(Cc2cccc3c2OCO3)CC2CCCO2)n1C
InChIInChI=1S/C18H24N4O3/c1-13-19-20-17(21(13)2)11-22(10-15-6-4-8-23-15)9-14-5-3-7-16-18(14)25-12-24-16/h3,5,7,15H,4,6,8-12H2,1-2H3
InChIKeyVTXIAXBQKXSZLP-UHFFFAOYSA-N
XLogP2.03
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine (CID 53499603) is N-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine is Cc1nnc(CN(Cc2cccc3c2OCO3)CC2CCCO2)n1C.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is VTXIAXBQKXSZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13-19-20-17(21(13)2)11-22(10-15-6-4-8-23-15)9-14-5-3-7-16-18(14)25-12-24-16/h3,5,7,15H,4,6,8-12H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine?
N-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 344.42 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 53499603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).