N-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine

C23H24N2O3S — CID 55409199

IUPACN-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
SMILESCCN(Cc1ccc(OCc2cccs2)c(OC)c1)Cc1nc2ccccc2o1
InChIInChI=1S/C23H24N2O3S/c1-3-25(15-23-24-19-8-4-5-9-20(19)28-23)14-17-10-11-21(22(13-17)26-2)27-16-18-7-6-12-29-18/h4-13H,3,14-16H2,1-2H3
InChIKeySYQDOCZIABQKED-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.50
Rot. Bonds9

About N-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine

N-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine (PubChem CID 55409199) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
PubChem CID55409199
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC NameN-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
SMILESCCN(Cc1ccc(OCc2cccs2)c(OC)c1)Cc1nc2ccccc2o1
InChIInChI=1S/C23H24N2O3S/c1-3-25(15-23-24-19-8-4-5-9-20(19)28-23)14-17-10-11-21(22(13-17)26-2)27-16-18-7-6-12-29-18/h4-13H,3,14-16H2,1-2H3
InChIKeySYQDOCZIABQKED-UHFFFAOYSA-N
XLogP5.50
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine with MolForge

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Related Compounds

N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 55541755
4-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]benzamide
CID 17468464
2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one
CID 30002764
2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]thiophene
CID 29272309
2-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-N-(2-methylphenyl)acetamide
CID 8744955
N-(1,3-benzoxazol-2-ylmethyl)-1-(4-methoxy-3-methylphenyl)-N-methylmethanamine
CID 60589363
N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 31339075
N,N,N'-triethyl-N'-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]pentanediamide
CID 56522009
N-[(3,4-dimethoxyphenyl)methyl]-N-(quinolin-3-ylmethyl)ethanamine
CID 167837344
4-ethoxy-N-ethyl-3-methoxy-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]benzamide
CID 27863365
4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile
CID 55377753
1-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]butan-2-amine
CID 60908354

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine (CID 55409199) is N-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine is CCN(Cc1ccc(OCc2cccs2)c(OC)c1)Cc1nc2ccccc2o1.
What is the InChIKey of N-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine?
The InChIKey is SYQDOCZIABQKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-3-25(15-23-24-19-8-4-5-9-20(19)28-23)14-17-10-11-21(22(13-17)26-2)27-16-18-7-6-12-29-18/h4-13H,3,14-16H2,1-2H3.
What are the key properties of N-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine?
N-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine has a molecular weight of 408.52 g/mol, XLogP of 5.50, 9 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-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 55409199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).