N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine

C18H21N5O — CID 56778236

IUPACN-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
SMILESCN(Cc1nc2ccccc2o1)CC1CCCN1c1cccnn1
InChIInChI=1S/C18H21N5O/c1-22(13-18-20-15-7-2-3-8-16(15)24-18)12-14-6-5-11-23(14)17-9-4-10-19-21-17/h2-4,7-10,14H,5-6,11-13H2,1H3
InChIKeyANWMMHAUJUSRNM-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.72
Rot. Bonds5

About N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine

N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine (PubChem CID 56778236) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
PubChem CID56778236
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC NameN-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
SMILESCN(Cc1nc2ccccc2o1)CC1CCCN1c1cccnn1
InChIInChI=1S/C18H21N5O/c1-22(13-18-20-15-7-2-3-8-16(15)24-18)12-14-6-5-11-23(14)17-9-4-10-19-21-17/h2-4,7-10,14H,5-6,11-13H2,1H3
InChIKeyANWMMHAUJUSRNM-UHFFFAOYSA-N
XLogP2.72
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine (CID 56778236) is N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine is CN(Cc1nc2ccccc2o1)CC1CCCN1c1cccnn1.
What is the InChIKey of N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine?
The InChIKey is ANWMMHAUJUSRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-22(13-18-20-15-7-2-3-8-16(15)24-18)12-14-6-5-11-23(14)17-9-4-10-19-21-17/h2-4,7-10,14H,5-6,11-13H2,1H3.
What are the key properties of N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine?
N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine has a molecular weight of 323.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 56778236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).