tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate

C25H33N3O6 — CID 108917695

IUPACtert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCOc1ccc(CCC(=O)Nc2ccc(CNC(=O)CNC(=O)OC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C25H33N3O6/c1-25(2,3)34-24(31)27-16-23(30)26-15-18-6-10-19(11-7-18)28-22(29)13-9-17-8-12-20(32-4)21(14-17)33-5/h6-8,10-12,14H,9,13,15-16H2,1-5H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyPXTSMXRXBWVUJH-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.42
Rot. Bonds10

About tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 108917695) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID108917695
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Nametert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCOc1ccc(CCC(=O)Nc2ccc(CNC(=O)CNC(=O)OC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C25H33N3O6/c1-25(2,3)34-24(31)27-16-23(30)26-15-18-6-10-19(11-7-18)28-22(29)13-9-17-8-12-20(32-4)21(14-17)33-5/h6-8,10-12,14H,9,13,15-16H2,1-5H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyPXTSMXRXBWVUJH-UHFFFAOYSA-N
XLogP3.42
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920582
tert-butyl N-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917493
tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917788
tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919920
tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918491
tert-butyl N-[2-[[4-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917701
tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917800
tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920282
tert-butyl N-[3-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921357
tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920661
tert-butyl N-[2-[[4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917761
tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918803

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate (CID 108917695) is tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate is COc1ccc(CCC(=O)Nc2ccc(CNC(=O)CNC(=O)OC(C)(C)C)cc2)cc1OC.
What is the InChIKey of tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is PXTSMXRXBWVUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-25(2,3)34-24(31)27-16-23(30)26-15-18-6-10-19(11-7-18)28-22(29)13-9-17-8-12-20(32-4)21(14-17)33-5/h6-8,10-12,14H,9,13,15-16H2,1-5H3,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 471.55 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).