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

C24H31N3O6 — CID 108919920

IUPACtert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
SMILESCOc1ccc(CC(=O)Nc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C24H31N3O6/c1-24(2,3)33-23(30)25-13-12-21(28)26-17-7-9-18(10-8-17)27-22(29)15-16-6-11-19(31-4)20(14-16)32-5/h6-11,14H,12-13,15H2,1-5H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyWTTJICPWKDMABL-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.74
Rot. Bonds9

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

tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate (PubChem CID 108919920) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
PubChem CID108919920
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Nametert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
SMILESCOc1ccc(CC(=O)Nc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C24H31N3O6/c1-24(2,3)33-23(30)25-13-12-21(28)26-17-7-9-18(10-8-17)27-22(29)15-16-6-11-19(31-4)20(14-16)32-5/h6-11,14H,12-13,15H2,1-5H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyWTTJICPWKDMABL-UHFFFAOYSA-N
XLogP3.74
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920282
tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917695
N-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 7741769
tert-butyl N-[3-[4-[[2-(2-methoxyphenoxy)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919901
tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920661
4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoic acid
CID 2738551
tert-butyl N-[3-[3-[[2-(2-methoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920115
tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918803
tert-butyl N-[2-[4-[2-(3-iodoanilino)-2-oxoethyl]-2-methoxyphenoxy]ethyl]carbamate
CID 22019609
tert-butyl N-[3-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921357
2-[[2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224501

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate (CID 108919920) is tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate is COc1ccc(CC(=O)Nc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc2)cc1OC.
What is the InChIKey of tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate?
The InChIKey is WTTJICPWKDMABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-24(2,3)33-23(30)25-13-12-21(28)26-17-7-9-18(10-8-17)27-22(29)15-16-6-11-19(31-4)20(14-16)32-5/h6-11,14H,12-13,15H2,1-5H3,(H,25,30)(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate has a molecular weight of 457.53 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).