1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine

C20H20N2O2S — CID 46986376

IUPAC1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESCc1ccsc1CN(Cc1ccccn1)Cc1cccc2c1OCO2
InChIInChI=1S/C20H20N2O2S/c1-15-8-10-25-19(15)13-22(12-17-6-2-3-9-21-17)11-16-5-4-7-18-20(16)24-14-23-18/h2-10H,11-14H2,1H3
InChIKeyIWERDMMQZWNUQN-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.38
Rot. Bonds6

About 1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine

1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 46986376) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine
PubChem CID46986376
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESCc1ccsc1CN(Cc1ccccn1)Cc1cccc2c1OCO2
InChIInChI=1S/C20H20N2O2S/c1-15-8-10-25-19(15)13-22(12-17-6-2-3-9-21-17)11-16-5-4-7-18-20(16)24-14-23-18/h2-10H,11-14H2,1H3
InChIKeyIWERDMMQZWNUQN-UHFFFAOYSA-N
XLogP4.38
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine (CID 46986376) is 1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine is Cc1ccsc1CN(Cc1ccccn1)Cc1cccc2c1OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is IWERDMMQZWNUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-15-8-10-25-19(15)13-22(12-17-6-2-3-9-21-17)11-16-5-4-7-18-20(16)24-14-23-18/h2-10H,11-14H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine?
1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 352.46 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 46986376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).