N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine

C21H26N2O4 — CID 77086337

IUPACN-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
SMILESCOc1cc2c(cc1CN(Cc1ccncc1)CC1CCCO1)OCCO2
InChIInChI=1S/C21H26N2O4/c1-24-19-12-21-20(26-9-10-27-21)11-17(19)14-23(15-18-3-2-8-25-18)13-16-4-6-22-7-5-16/h4-7,11-12,18H,2-3,8-10,13-15H2,1H3
InChIKeyKCEHNFLDIBMKIA-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.04
Rot. Bonds7

About N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine

N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine (PubChem CID 77086337) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
PubChem CID77086337
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC NameN-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
SMILESCOc1cc2c(cc1CN(Cc1ccncc1)CC1CCCO1)OCCO2
InChIInChI=1S/C21H26N2O4/c1-24-19-12-21-20(26-9-10-27-21)11-17(19)14-23(15-18-3-2-8-25-18)13-16-4-6-22-7-5-16/h4-7,11-12,18H,2-3,8-10,13-15H2,1H3
InChIKeyKCEHNFLDIBMKIA-UHFFFAOYSA-N
XLogP3.04
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 99932972
N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962825
N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 91769778
2-methoxy-5-[[[(2R)-oxolan-2-yl]methyl-(pyridin-4-ylmethyl)amino]methyl]benzoic acid
CID 99946914
N-[(2,5-dimethoxyphenyl)methyl]-N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 43818695
N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497332
2-methoxy-5-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818704
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 51493246
5-[[(2,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]pyrimidin-2-amine
CID 46962834
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 43818156
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818433
N-benzyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818419

Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine?
The IUPAC name of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine (CID 77086337) is N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine.
What is the SMILES notation for N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine?
The canonical SMILES for N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine is COc1cc2c(cc1CN(Cc1ccncc1)CC1CCCO1)OCCO2.
What is the InChIKey of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine?
The InChIKey is KCEHNFLDIBMKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-24-19-12-21-20(26-9-10-27-21)11-17(19)14-23(15-18-3-2-8-25-18)13-16-4-6-22-7-5-16/h4-7,11-12,18H,2-3,8-10,13-15H2,1H3.
What are the key properties of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine?
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine has a molecular weight of 370.45 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine is sourced from PubChem (CID 77086337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).