N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide

C22H26F3N3O4 — CID 42707376

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide
SMILESCOc1ccc(CCN(C)C(=O)C(C)NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C22H26F3N3O4/c1-14(26-21(30)27-17-8-6-16(7-9-17)22(23,24)25)20(29)28(2)12-11-15-5-10-18(31-3)19(13-15)32-4/h5-10,13-14H,11-12H2,1-4H3,(H2,26,27,30)
InChIKeyKGZLANNRDRWHIJ-UHFFFAOYSA-N
MW453.46 g/mol
LogP3.93
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide (PubChem CID 42707376) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide
PubChem CID42707376
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide
SMILESCOc1ccc(CCN(C)C(=O)C(C)NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C22H26F3N3O4/c1-14(26-21(30)27-17-8-6-16(7-9-17)22(23,24)25)20(29)28(2)12-11-15-5-10-18(31-3)19(13-15)32-4/h5-10,13-14H,11-12H2,1-4H3,(H2,26,27,30)
InChIKeyKGZLANNRDRWHIJ-UHFFFAOYSA-N
XLogP3.93
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide
CID 42707361
2-[(2,4-dichlorophenyl)carbamoylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide
CID 42707369
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(naphthalen-1-ylcarbamoylamino)propanamide
CID 42707368
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42911485
methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163728609
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide
CID 42706026
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 42695653
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2,2,3-tetramethylbutanamide
CID 69472007
1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 64994242
N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide
CID 42706037
(4-methylphenyl)methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22364288
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8584003

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide (CID 42707376) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide is COc1ccc(CCN(C)C(=O)C(C)NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide?
The InChIKey is KGZLANNRDRWHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4/c1-14(26-21(30)27-17-8-6-16(7-9-17)22(23,24)25)20(29)28(2)12-11-15-5-10-18(31-3)19(13-15)32-4/h5-10,13-14H,11-12H2,1-4H3,(H2,26,27,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide has a molecular weight of 453.46 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide is sourced from PubChem (CID 42707376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).