tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate

C24H31N3O5 — CID 108917788

IUPACtert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCOc1cccc(CCC(=O)NCc2ccc(NC(=O)CNC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C24H31N3O5/c1-24(2,3)32-23(30)26-16-22(29)27-19-11-8-18(9-12-19)15-25-21(28)13-10-17-6-5-7-20(14-17)31-4/h5-9,11-12,14H,10,13,15-16H2,1-4H3,(H,25,28)(H,26,30)(H,27,29)
InChIKeyBPCJZEFPZAUTKI-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.41
Rot. Bonds9

About tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108917788) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID108917788
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nametert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCOc1cccc(CCC(=O)NCc2ccc(NC(=O)CNC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C24H31N3O5/c1-24(2,3)32-23(30)26-16-22(29)27-19-11-8-18(9-12-19)15-25-21(28)13-10-17-6-5-7-20(14-17)31-4/h5-9,11-12,14H,10,13,15-16H2,1-4H3,(H,25,28)(H,26,30)(H,27,29)
InChIKeyBPCJZEFPZAUTKI-UHFFFAOYSA-N
XLogP3.41
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917761
tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917695
tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917800
tert-butyl N-[2-[4-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917776
tert-butyl N-[2-[[4-[[2-(3-methylphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917759
tert-butyl N-[2-[4-[3-(3-chlorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917038
tert-butyl N-[2-[4-[3-(3-fluorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917037
tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918491
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974
N-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]phenyl]furan-2-carboxamide
CID 24618608
tert-butyl N-[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 86673951
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate (CID 108917788) is tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate is COc1cccc(CCC(=O)NCc2ccc(NC(=O)CNC(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is BPCJZEFPZAUTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-24(2,3)32-23(30)26-16-22(29)27-19-11-8-18(9-12-19)15-25-21(28)13-10-17-6-5-7-20(14-17)31-4/h5-9,11-12,14H,10,13,15-16H2,1-4H3,(H,25,28)(H,26,30)(H,27,29).
What are the key properties of tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 441.53 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).