N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide

C21H34N2O4 — CID 42706026

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide
SMILESCOc1ccc(CCN(C)C(=O)C(NC(=O)C(C)(C)C)C(C)C)cc1OC
InChIInChI=1S/C21H34N2O4/c1-14(2)18(22-20(25)21(3,4)5)19(24)23(6)12-11-15-9-10-16(26-7)17(13-15)27-8/h9-10,13-14,18H,11-12H2,1-8H3,(H,22,25)
InChIKeyBDRGGYHLFMOBNL-UHFFFAOYSA-N
MW378.51 g/mol
LogP2.89
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide (PubChem CID 42706026) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide
PubChem CID42706026
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide
SMILESCOc1ccc(CCN(C)C(=O)C(NC(=O)C(C)(C)C)C(C)C)cc1OC
InChIInChI=1S/C21H34N2O4/c1-14(2)18(22-20(25)21(3,4)5)19(24)23(6)12-11-15-9-10-16(26-7)17(13-15)27-8/h9-10,13-14,18H,11-12H2,1-8H3,(H,22,25)
InChIKeyBDRGGYHLFMOBNL-UHFFFAOYSA-N
XLogP2.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163728609
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2,2,3-tetramethylbutanamide
CID 69472007
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 42706048
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide
CID 139749507
N-[(2R)-1-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 30174089
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide
CID 42707376
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenylpropanamide
CID 770468
2-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 47721692
2-hydroxy-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N-methylpropanamide
CID 115141022
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide (CID 42706026) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide is COc1ccc(CCN(C)C(=O)C(NC(=O)C(C)(C)C)C(C)C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide?
The InChIKey is BDRGGYHLFMOBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-14(2)18(22-20(25)21(3,4)5)19(24)23(6)12-11-15-9-10-16(26-7)17(13-15)27-8/h9-10,13-14,18H,11-12H2,1-8H3,(H,22,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide has a molecular weight of 378.51 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide is sourced from PubChem (CID 42706026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).