N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine

C21H26N4O3 — CID 50963234

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCc1ccc(-c2nnc(CN(CC3COc4ccccc4O3)C(C)C)o2)n1C
InChIInChI=1S/C21H26N4O3/c1-14(2)25(11-16-13-26-18-7-5-6-8-19(18)27-16)12-20-22-23-21(28-20)17-10-9-15(3)24(17)4/h5-10,14,16H,11-13H2,1-4H3
InChIKeyMKQZRTHOBFFLDV-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.43
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (PubChem CID 50963234) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
PubChem CID50963234
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCc1ccc(-c2nnc(CN(CC3COc4ccccc4O3)C(C)C)o2)n1C
InChIInChI=1S/C21H26N4O3/c1-14(2)25(11-16-13-26-18-7-5-6-8-19(18)27-16)12-20-22-23-21(28-20)17-10-9-15(3)24(17)4/h5-10,14,16H,11-13H2,1-4H3
InChIKeyMKQZRTHOBFFLDV-UHFFFAOYSA-N
XLogP3.43
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine with MolForge

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 95131588
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 47016247
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60833770
4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid
CID 60834755
2-amino-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-ylacetamide
CID 96555110
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propan-2-ylacetamide
CID 66568540
(1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine
CID 97229124
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-5,6-dimethylpyridazin-3-amine
CID 133489254
N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine
CID 42394324
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide
CID 50969745
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-7-methylsulfanylquinolin-2-one
CID 42317089

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (CID 50963234) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is Cc1ccc(-c2nnc(CN(CC3COc4ccccc4O3)C(C)C)o2)n1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is MKQZRTHOBFFLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14(2)25(11-16-13-26-18-7-5-6-8-19(18)27-16)12-20-22-23-21(28-20)17-10-9-15(3)24(17)4/h5-10,14,16H,11-13H2,1-4H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 382.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 50963234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).