N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide

C20H27F3N4O3 — CID 56508865

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)N(C)Cc2nccn2CC(F)(F)F)cc1OC
InChIInChI=1S/C20H27F3N4O3/c1-14(26(2)12-18-24-9-10-27(18)13-20(21,22)23)19(28)25-8-7-15-5-6-16(29-3)17(11-15)30-4/h5-6,9-11,14H,7-8,12-13H2,1-4H3,(H,25,28)
InChIKeyJWNCWHSNNDQSIX-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.64
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide (PubChem CID 56508865) has the molecular formula C20H27F3N4O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide
PubChem CID56508865
Molecular FormulaC20H27F3N4O3
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)N(C)Cc2nccn2CC(F)(F)F)cc1OC
InChIInChI=1S/C20H27F3N4O3/c1-14(26(2)12-18-24-9-10-27(18)13-20(21,22)23)19(28)25-8-7-15-5-6-16(29-3)17(11-15)30-4/h5-6,9-11,14H,7-8,12-13H2,1-4H3,(H,25,28)
InChIKeyJWNCWHSNNDQSIX-UHFFFAOYSA-N
XLogP2.64
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[benzyl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 32727323
2-[(3-chlorophenyl)methyl-methylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 55525636
2-[acetyl(benzyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 133148863
(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-ethylpropanamide
CID 8681988
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214649
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111042117
(2R)-N-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 8681787
methyl N-[(2S)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanoyl]carbamate
CID 8845343
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103731934
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42911485
[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate
CID 86885631

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide (CID 56508865) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide is COc1ccc(CCNC(=O)C(C)N(C)Cc2nccn2CC(F)(F)F)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide?
The InChIKey is JWNCWHSNNDQSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O3/c1-14(26(2)12-18-24-9-10-27(18)13-20(21,22)23)19(28)25-8-7-15-5-6-16(29-3)17(11-15)30-4/h5-6,9-11,14H,7-8,12-13H2,1-4H3,(H,25,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide has a molecular weight of 428.46 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propanamide is sourced from PubChem (CID 56508865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).