N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide

C25H42N2O4 — CID 42706037

IUPACN-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide
SMILESCOc1ccc(CCN(C)C(=O)C(NC(=O)CC(C)CC(C)(C)C)C(C)C)cc1OC
InChIInChI=1S/C25H42N2O4/c1-17(2)23(26-22(28)14-18(3)16-25(4,5)6)24(29)27(7)13-12-19-10-11-20(30-8)21(15-19)31-9/h10-11,15,17-18,23H,12-14,16H2,1-9H3,(H,26,28)
InChIKeyXYXVHPGGALRWPU-UHFFFAOYSA-N
MW434.62 g/mol
LogP4.31
Rot. Bonds11

About N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide

N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide (PubChem CID 42706037) has the molecular formula C25H42N2O4 and a molecular weight of 434.62 g/mol. Its IUPAC name is N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide
PubChem CID42706037
Molecular FormulaC25H42N2O4
Molecular Weight434.62 g/mol
Exact Mass434.31
IUPAC NameN-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide
SMILESCOc1ccc(CCN(C)C(=O)C(NC(=O)CC(C)CC(C)(C)C)C(C)C)cc1OC
InChIInChI=1S/C25H42N2O4/c1-17(2)23(26-22(28)14-18(3)16-25(4,5)6)24(29)27(7)13-12-19-10-11-20(30-8)21(15-19)31-9/h10-11,15,17-18,23H,12-14,16H2,1-9H3,(H,26,28)
InChIKeyXYXVHPGGALRWPU-UHFFFAOYSA-N
XLogP4.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide
CID 42706026
methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163728609
(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-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide
CID 42695446
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2,2,3-tetramethylbutanamide
CID 69472007
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide
CID 55834171
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 42706048
N-[(2R)-1-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 30174089
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenylpropanamide
CID 770468
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide
CID 42707376
(3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
CID 92970707
(3R)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
CID 92970706

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide?
The IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide (CID 42706037) is N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide?
The canonical SMILES for N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide is COc1ccc(CCN(C)C(=O)C(NC(=O)CC(C)CC(C)(C)C)C(C)C)cc1OC.
What is the InChIKey of N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide?
The InChIKey is XYXVHPGGALRWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O4/c1-17(2)23(26-22(28)14-18(3)16-25(4,5)6)24(29)27(7)13-12-19-10-11-20(30-8)21(15-19)31-9/h10-11,15,17-18,23H,12-14,16H2,1-9H3,(H,26,28).
What are the key properties of N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide?
N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide has a molecular weight of 434.62 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 42706037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).