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

C21H29N3O3 — CID 43818620

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCCCn1ncc(CN(Cc2ccc3c(c2)OCO3)CC2CCCO2)c1C
InChIInChI=1S/C21H29N3O3/c1-3-8-24-16(2)18(11-22-24)13-23(14-19-5-4-9-25-19)12-17-6-7-20-21(10-17)27-15-26-20/h6-7,10-11,19H,3-5,8-9,12-15H2,1-2H3
InChIKeyFXQQCEZPXPGPPB-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.51
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 43818620) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID43818620
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCCCn1ncc(CN(Cc2ccc3c(c2)OCO3)CC2CCCO2)c1C
InChIInChI=1S/C21H29N3O3/c1-3-8-24-16(2)18(11-22-24)13-23(14-19-5-4-9-25-19)12-17-6-7-20-21(10-17)27-15-26-20/h6-7,10-11,19H,3-5,8-9,12-15H2,1-2H3
InChIKeyFXQQCEZPXPGPPB-UHFFFAOYSA-N
XLogP3.51
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (CID 43818620) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is CCCn1ncc(CN(Cc2ccc3c(c2)OCO3)CC2CCCO2)c1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is FXQQCEZPXPGPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-3-8-24-16(2)18(11-22-24)13-23(14-19-5-4-9-25-19)12-17-6-7-20-21(10-17)27-15-26-20/h6-7,10-11,19H,3-5,8-9,12-15H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 371.48 g/mol, XLogP of 3.51, 8 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-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 43818620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).