N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine

C22H27NO5 — CID 51497422

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
SMILESCOc1ccccc1CN(Cc1cc(OC)c2c(c1)OCO2)C[C@H]1CCCO1
InChIInChI=1S/C22H27NO5/c1-24-19-8-4-3-6-17(19)13-23(14-18-7-5-9-26-18)12-16-10-20(25-2)22-21(11-16)27-15-28-22/h3-4,6,8,10-11,18H,5,7,9,12-15H2,1-2H3/t18-/m1/s1
InChIKeyLXNGLDWTWZGHMD-GOSISDBHSA-N
MW385.46 g/mol
LogP3.61
Rot. Bonds8

About N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine (PubChem CID 51497422) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
PubChem CID51497422
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
SMILESCOc1ccccc1CN(Cc1cc(OC)c2c(c1)OCO2)C[C@H]1CCCO1
InChIInChI=1S/C22H27NO5/c1-24-19-8-4-3-6-17(19)13-23(14-18-7-5-9-26-18)12-16-10-20(25-2)22-21(11-16)27-15-28-22/h3-4,6,8,10-11,18H,5,7,9,12-15H2,1-2H3/t18-/m1/s1
InChIKeyLXNGLDWTWZGHMD-GOSISDBHSA-N
XLogP3.61
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818419
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 51493246
N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962825
N-[4-[[(2-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]acetamide
CID 51497374
N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 95275137
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 94402643
2-[(2-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 94402680
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 43818512
5-[[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1,3-thiazol-2-amine
CID 120898761
3-[[(2-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one
CID 51497390
N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 51725760

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine (CID 51497422) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine is COc1ccccc1CN(Cc1cc(OC)c2c(c1)OCO2)C[C@H]1CCCO1.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine?
The InChIKey is LXNGLDWTWZGHMD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27NO5/c1-24-19-8-4-3-6-17(19)13-23(14-18-7-5-9-26-18)12-16-10-20(25-2)22-21(11-16)27-15-28-22/h3-4,6,8,10-11,18H,5,7,9,12-15H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine has a molecular weight of 385.46 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine is sourced from PubChem (CID 51497422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).