tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate

C24H31N3O4 — CID 108920089

IUPACtert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
SMILESCc1ccc(CCC(=O)Nc2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C24H31N3O4/c1-17-8-10-18(11-9-17)12-13-21(28)26-19-6-5-7-20(16-19)27-22(29)14-15-25-23(30)31-24(2,3)4/h5-11,16H,12-15H2,1-4H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyJCMYTKHKEWPNQM-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.42
Rot. Bonds8

About tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate (PubChem CID 108920089) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
PubChem CID108920089
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nametert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
SMILESCc1ccc(CCC(=O)Nc2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C24H31N3O4/c1-17-8-10-18(11-9-17)12-13-21(28)26-19-6-5-7-20(16-19)27-22(29)14-15-25-23(30)31-24(2,3)4/h5-11,16H,12-15H2,1-4H3,(H,25,30)(H,26,28)(H,27,29)
InChIKeyJCMYTKHKEWPNQM-UHFFFAOYSA-N
XLogP4.42
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920034
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108919991
tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[3-[3-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
4-tert-butyl-N-[3-[3-(4-methylphenyl)propanoylamino]phenyl]benzamide
CID 92681733
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974
tert-butyl N-[3-oxo-3-[3-(trifluoromethoxy)anilino]propyl]carbamate
CID 38207855
tert-butyl N-[3-[3-[[2-(2-methoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920115
N-(3-acetylphenyl)-3-(4-methylphenyl)propanamide
CID 17360048
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate (CID 108920089) is tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate is Cc1ccc(CCC(=O)Nc2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate?
The InChIKey is JCMYTKHKEWPNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-17-8-10-18(11-9-17)12-13-21(28)26-19-6-5-7-20(16-19)27-22(29)14-15-25-23(30)31-24(2,3)4/h5-11,16H,12-15H2,1-4H3,(H,25,30)(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate has a molecular weight of 425.53 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).