tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate

C25H33N3O6 — CID 108920282

IUPACtert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
SMILESCOc1ccc(CCC(=O)Nc2ccccc2NC(=O)CCNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H33N3O6/c1-25(2,3)34-24(31)26-15-14-23(30)28-19-9-7-6-8-18(19)27-22(29)13-11-17-10-12-20(32-4)21(16-17)33-5/h6-10,12,16H,11,13-15H2,1-5H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyYOIJOEYCBHADMI-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.13
Rot. Bonds10

About tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate (PubChem CID 108920282) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
PubChem CID108920282
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Nametert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
SMILESCOc1ccc(CCC(=O)Nc2ccccc2NC(=O)CCNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H33N3O6/c1-25(2,3)34-24(31)26-15-14-23(30)28-19-9-7-6-8-18(19)27-22(29)13-11-17-10-12-20(32-4)21(16-17)33-5/h6-10,12,16H,11,13-15H2,1-5H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyYOIJOEYCBHADMI-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919920
3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)propanamide
CID 12822107
tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920582
tert-butyl N-[3-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921357
tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917695
3-(3,4-dimethoxyphenyl)-N-(2-phenylphenyl)propanamide
CID 26727200
tert-butyl N-[2-[3-methoxy-4-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 178156317
3-(3,4-dimethoxyphenyl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 38999781
3-(3,4-dimethoxyphenyl)-N-(2-ethylsulfanylphenyl)propanamide
CID 92677216
tert-butyl N-[3-oxo-3-[2-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108920183
tert-butyl N-[3-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921063
tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920318

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate (CID 108920282) is tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate is COc1ccc(CCC(=O)Nc2ccccc2NC(=O)CCNC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate?
The InChIKey is YOIJOEYCBHADMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-25(2,3)34-24(31)26-15-14-23(30)28-19-9-7-6-8-18(19)27-22(29)13-11-17-10-12-20(32-4)21(16-17)33-5/h6-10,12,16H,11,13-15H2,1-5H3,(H,26,31)(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate has a molecular weight of 471.55 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).