N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane

C20H31F3N2O5 — CID 142041118

IUPACN-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
SMILESCC(C)C.COc1ccc(CN(CC(C)O)C(=O)CNC(=O)C(F)(F)F)c(OC)c1
InChIInChI=1S/C16H21F3N2O5.C4H10/c1-10(22)8-21(14(23)7-20-15(24)16(17,18)19)9-11-4-5-12(25-2)6-13(11)26-3;1-4(2)3/h4-6,10,22H,7-9H2,1-3H3,(H,20,24);4H,1-3H3
InChIKeyVYDNSSZFNVHRGX-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.75
Rot. Bonds8

About N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane

N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane (PubChem CID 142041118) has the molecular formula C20H31F3N2O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane.

Molecular Properties

Compound NameN-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
PubChem CID142041118
Molecular FormulaC20H31F3N2O5
Molecular Weight436.47 g/mol
Exact Mass436.22
IUPAC NameN-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
SMILESCC(C)C.COc1ccc(CN(CC(C)O)C(=O)CNC(=O)C(F)(F)F)c(OC)c1
InChIInChI=1S/C16H21F3N2O5.C4H10/c1-10(22)8-21(14(23)7-20-15(24)16(17,18)19)9-11-4-5-12(25-2)6-13(11)26-3;1-4(2)3/h4-6,10,22H,7-9H2,1-3H3,(H,20,24);4H,1-3H3
InChIKeyVYDNSSZFNVHRGX-UHFFFAOYSA-N
XLogP2.75
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115140783
N-butan-2-yl-N-[(2,4-dimethoxyphenyl)methyl]butanamide
CID 71107072
(2R)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-ethylpropanamide
CID 8845701
N-[(2,4-dimethoxyphenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 115157957
methyl 5-(2,4-dimethoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 44890622
2-(2,4-dimethoxyphenyl)-N-[(2R)-2-hydroxypropyl]acetamide
CID 83031383
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
ethane;methyl 3-[(2,4-dimethoxyphenyl)methyl-[(E)-4,4,4-trifluorobut-2-enyl]amino]-3-oxopropanoate
CID 143425681
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxy-N-methylbenzamide
CID 18111734
(2R)-1-(2,4-dimethoxyphenyl)propan-2-ol
CID 75406786

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
The IUPAC name of N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane (CID 142041118) is N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane.
What is the SMILES notation for N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
The canonical SMILES for N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane is CC(C)C.COc1ccc(CN(CC(C)O)C(=O)CNC(=O)C(F)(F)F)c(OC)c1.
What is the InChIKey of N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
The InChIKey is VYDNSSZFNVHRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O5.C4H10/c1-10(22)8-21(14(23)7-20-15(24)16(17,18)19)9-11-4-5-12(25-2)6-13(11)26-3;1-4(2)3/h4-6,10,22H,7-9H2,1-3H3,(H,20,24);4H,1-3H3.
What are the key properties of N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?
N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane has a molecular weight of 436.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane is sourced from PubChem (CID 142041118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).