tert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate

C23H29N3O3 — CID 23068152

IUPACtert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate
SMILESCOc1cc(N(CCN(C)Cc2ccccc2)C(=O)OC(C)(C)C)ccc1C#N
InChIInChI=1S/C23H29N3O3/c1-23(2,3)29-22(27)26(20-12-11-19(16-24)21(15-20)28-5)14-13-25(4)17-18-9-7-6-8-10-18/h6-12,15H,13-14,17H2,1-5H3
InChIKeyMLHGFJHWNWGBOV-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.44
Rot. Bonds7

About tert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate

tert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate (PubChem CID 23068152) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate
PubChem CID23068152
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nametert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate
SMILESCOc1cc(N(CCN(C)Cc2ccccc2)C(=O)OC(C)(C)C)ccc1C#N
InChIInChI=1S/C23H29N3O3/c1-23(2,3)29-22(27)26(20-12-11-19(16-24)21(15-20)28-5)14-13-25(4)17-18-9-7-6-8-10-18/h6-12,15H,13-14,17H2,1-5H3
InChIKeyMLHGFJHWNWGBOV-UHFFFAOYSA-N
XLogP4.44
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 106792478
tert-butyl N-benzyl-N-(2,5-dimethoxyphenyl)carbamate
CID 10472618
4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788068
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 106788019
4-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788061
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425994
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175886823
3-[(3-cyano-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 103829256
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 106788145
2-[3-[benzyl(methyl)amino]propoxy]benzonitrile
CID 43288640
2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 106788123

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate?
The IUPAC name of tert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate (CID 23068152) is tert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate is COc1cc(N(CCN(C)Cc2ccccc2)C(=O)OC(C)(C)C)ccc1C#N.
What is the InChIKey of tert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate?
The InChIKey is MLHGFJHWNWGBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-23(2,3)29-22(27)26(20-12-11-19(16-24)21(15-20)28-5)14-13-25(4)17-18-9-7-6-8-10-18/h6-12,15H,13-14,17H2,1-5H3.
What are the key properties of tert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate?
tert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate has a molecular weight of 395.50 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[benzyl(methyl)amino]ethyl]-N-(4-cyano-3-methoxyphenyl)carbamate is sourced from PubChem (CID 23068152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).