tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate

C23H29N3O4 — CID 70571297

IUPACtert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate
SMILESCC(=O)Nc1ccc(-c2cccc(CN(C)C(=O)CNC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C23H29N3O4/c1-16(27)25-20-11-9-18(10-12-20)19-8-6-7-17(13-19)15-26(5)21(28)14-24-22(29)30-23(2,3)4/h6-13H,14-15H2,1-5H3,(H,24,29)(H,25,27)
InChIKeyAXQKULZHBVQSIY-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.80
Rot. Bonds6

About tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate (PubChem CID 70571297) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate
PubChem CID70571297
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nametert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate
SMILESCC(=O)Nc1ccc(-c2cccc(CN(C)C(=O)CNC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C23H29N3O4/c1-16(27)25-20-11-9-18(10-12-20)19-8-6-7-17(13-19)15-26(5)21(28)14-24-22(29)30-23(2,3)4/h6-13H,14-15H2,1-5H3,(H,24,29)(H,25,27)
InChIKeyAXQKULZHBVQSIY-UHFFFAOYSA-N
XLogP3.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570581
tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570561
tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570674
4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid
CID 123261697
tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 70570517
tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 70582790
tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 70571052
tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570646
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215
tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70571430
N-[4-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]phenyl]-3-hydroxypropanamide
CID 70572054
tert-butyl N-[2-[[3-(2-chloropyrimidin-5-yl)phenyl]methyl-ethylamino]-2-oxoethyl]carbamate
CID 88768834

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate (CID 70571297) is tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate is CC(=O)Nc1ccc(-c2cccc(CN(C)C(=O)CNC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
The InChIKey is AXQKULZHBVQSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-16(27)25-20-11-9-18(10-12-20)19-8-6-7-17(13-19)15-26(5)21(28)14-24-22(29)30-23(2,3)4/h6-13H,14-15H2,1-5H3,(H,24,29)(H,25,27).
What are the key properties of tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate has a molecular weight of 411.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 70571297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).