N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol

C33H43FN2O3 — CID 142915269

IUPACN-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCN(Cc1ccc(OCCN2CCCCC2)c(F)c1)c1cccc(OC)c1.Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C23H31FN2O2.C10H12O/c1-3-26(20-8-7-9-21(17-20)27-2)18-19-10-11-23(22(24)16-19)28-15-14-25-12-5-4-6-13-25;11-10-6-5-8-3-1-2-4-9(8)7-10/h7-11,16-17H,3-6,12-15,18H2,1-2H3;5-7,11H,1-4H2
InChIKeyPLWVBZTUUAZRGW-UHFFFAOYSA-N
MW534.72 g/mol
LogP7.00
Rot. Bonds9

About N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol

N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 142915269) has the molecular formula C33H43FN2O3 and a molecular weight of 534.72 g/mol. Its IUPAC name is N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound NameN-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID142915269
Molecular FormulaC33H43FN2O3
Molecular Weight534.72 g/mol
Exact Mass534.33
IUPAC NameN-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCN(Cc1ccc(OCCN2CCCCC2)c(F)c1)c1cccc(OC)c1.Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C23H31FN2O2.C10H12O/c1-3-26(20-8-7-9-21(17-20)27-2)18-19-10-11-23(22(24)16-19)28-15-14-25-12-5-4-6-13-25;11-10-6-5-8-3-1-2-4-9(8)7-10/h7-11,16-17H,3-6,12-15,18H2,1-2H3;5-7,11H,1-4H2
InChIKeyPLWVBZTUUAZRGW-UHFFFAOYSA-N
XLogP7.00
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[2-(azetidin-1-yl)ethoxy]-3-fluorophenyl]methyl]-N-ethyl-3-methoxyaniline
CID 142915056
acetylene;N-ethyl-N-[[4-[2-[ethyl(methyl)amino]ethoxy]-3-fluorophenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol
CID 142915002
(6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58023087
N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol
CID 142915104
N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline
CID 66626062
(6R)-6-[2-[ethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58023063
acetylene;N-[[4-[2-(dimethylamino)-2-methylpropyl]phenyl]methyl]-N-ethyl-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol
CID 142915129
acetylene;3-[2-hydroxyethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]phenol;5,6,7,8-tetrahydronaphthalen-2-ol
CID 142915185
N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-N-propylaniline
CID 142915005
N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propan-2-ylaniline
CID 66627004
6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol
CID 163708164
1-[4-[2-[3-[(N-ethyl-3-methoxyanilino)methyl]phenoxy]ethyl]piperazin-1-yl]ethanone
CID 68857180

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol (CID 142915269) is N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol is CCN(Cc1ccc(OCCN2CCCCC2)c(F)c1)c1cccc(OC)c1.Oc1ccc2c(c1)CCCC2.
What is the InChIKey of N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is PLWVBZTUUAZRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2.C10H12O/c1-3-26(20-8-7-9-21(17-20)27-2)18-19-10-11-23(22(24)16-19)28-15-14-25-12-5-4-6-13-25;11-10-6-5-8-3-1-2-4-9(8)7-10/h7-11,16-17H,3-6,12-15,18H2,1-2H3;5-7,11H,1-4H2.
What are the key properties of N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol?
N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 534.72 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 142915269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).