tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate

C20H32N2O5 — CID 9277255

IUPACtert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate
SMILESCOc1cc(C)c(CN(C)C(=O)CCCNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C20H32N2O5/c1-14-11-16(25-6)17(26-7)12-15(14)13-22(5)18(23)9-8-10-21-19(24)27-20(2,3)4/h11-12H,8-10,13H2,1-7H3,(H,21,24)
InChIKeyXOLGLXWARAJLHG-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.28
Rot. Bonds8

About tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate

tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate (PubChem CID 9277255) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate
PubChem CID9277255
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Nametert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate
SMILESCOc1cc(C)c(CN(C)C(=O)CCCNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C20H32N2O5/c1-14-11-16(25-6)17(26-7)12-15(14)13-22(5)18(23)9-8-10-21-19(24)27-20(2,3)4/h11-12H,8-10,13H2,1-7H3,(H,21,24)
InChIKeyXOLGLXWARAJLHG-UHFFFAOYSA-N
XLogP3.28
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9277344
tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 31152856
2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 115151637
4-(4-chlorophenyl)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylbutanamide
CID 87000731
4-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559279
(3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide
CID 9084962
tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 51217490
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(3,5-dimethoxyphenyl)-N-methylpropanamide
CID 9084976
N-[4-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 33164457
3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
CID 115192794
N-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-2-methylbutanamide
CID 87039821
tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
CID 86907873

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate (CID 9277255) is tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate is COc1cc(C)c(CN(C)C(=O)CCCNC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate?
The InChIKey is XOLGLXWARAJLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-14-11-16(25-6)17(26-7)12-15(14)13-22(5)18(23)9-8-10-21-19(24)27-20(2,3)4/h11-12H,8-10,13H2,1-7H3,(H,21,24).
What are the key properties of tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate has a molecular weight of 380.49 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 9277255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).