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

C25H34N2O5 — CID 22364288

IUPAC(4-methylphenyl)methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CCN(C)C(=O)C(NC(=O)OCc2ccc(C)cc2)C(C)C)cc1OC
InChIInChI=1S/C25H34N2O5/c1-17(2)23(26-25(29)32-16-20-9-7-18(3)8-10-20)24(28)27(4)14-13-19-11-12-21(30-5)22(15-19)31-6/h7-12,15,17,23H,13-14,16H2,1-6H3,(H,26,29)
InChIKeyIRCWXHLKCMQNCW-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.96
Rot. Bonds10

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

(4-methylphenyl)methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 22364288) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is (4-methylphenyl)methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(4-methylphenyl)methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID22364288
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name(4-methylphenyl)methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CCN(C)C(=O)C(NC(=O)OCc2ccc(C)cc2)C(C)C)cc1OC
InChIInChI=1S/C25H34N2O5/c1-17(2)23(26-25(29)32-16-20-9-7-18(3)8-10-20)24(28)27(4)14-13-19-11-12-21(30-5)22(15-19)31-6/h7-12,15,17,23H,13-14,16H2,1-6H3,(H,26,29)
InChIKeyIRCWXHLKCMQNCW-UHFFFAOYSA-N
XLogP3.96
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide
CID 42706026
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 42706048
N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide
CID 42706037
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
N-[(2R)-1-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 30174089
benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate
CID 154334566
(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-aminopropyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 22954106
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2,2,3-tetramethylbutanamide
CID 69472007
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (4-methylphenyl)methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 22364288) is (4-methylphenyl)methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (4-methylphenyl)methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (4-methylphenyl)methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(CCN(C)C(=O)C(NC(=O)OCc2ccc(C)cc2)C(C)C)cc1OC.
What is the InChIKey of (4-methylphenyl)methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IRCWXHLKCMQNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-17(2)23(26-25(29)32-16-20-9-7-18(3)8-10-20)24(28)27(4)14-13-19-11-12-21(30-5)22(15-19)31-6/h7-12,15,17,23H,13-14,16H2,1-6H3,(H,26,29).
What are the key properties of (4-methylphenyl)methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
(4-methylphenyl)methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 22364288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).