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

C18H28N2O5 — CID 163728609

IUPACmethyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N(C)CCc1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C18H28N2O5/c1-12(2)16(19-18(22)25-6)17(21)20(3)10-9-13-7-8-14(23-4)15(11-13)24-5/h7-8,11-12,16H,9-10H2,1-6H3,(H,19,22)
InChIKeyKXRRRYKBCKRWPG-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.09
Rot. Bonds8

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

methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163728609) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID163728609
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Namemethyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N(C)CCc1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C18H28N2O5/c1-12(2)16(19-18(22)25-6)17(21)20(3)10-9-13-7-8-14(23-4)15(11-13)24-5/h7-8,11-12,16H,9-10H2,1-6H3,(H,19,22)
InChIKeyKXRRRYKBCKRWPG-UHFFFAOYSA-N
XLogP2.09
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide
CID 42706026
N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide
CID 42706037
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2,2,3-tetramethylbutanamide
CID 69472007
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenylpropanamide
CID 770468
2-hydroxy-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N-methylpropanamide
CID 115141022
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(naphthalen-1-ylcarbamoylamino)propanamide
CID 42707368
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide
CID 42707376
2-[(2,4-dichlorophenyl)carbamoylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide
CID 42707369

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163728609) is methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N(C)CCc1ccc(OC)c(OC)c1)C(C)C.
What is the InChIKey of methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KXRRRYKBCKRWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-12(2)16(19-18(22)25-6)17(21)20(3)10-9-13-7-8-14(23-4)15(11-13)24-5/h7-8,11-12,16H,9-10H2,1-6H3,(H,19,22).
What are the key properties of methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 352.43 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163728609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).