(4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate

C22H24N2O3 — CID 7827849

IUPAC(4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H24N2O3/c1-22(2,3)19-10-8-18(9-11-19)21(26)24-13-12-20(25)27-15-17-6-4-16(14-23)5-7-17/h4-11H,12-13,15H2,1-3H3,(H,24,26)
InChIKeyNPRFHUBNCVUGMA-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.72
Rot. Bonds6

About (4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate

(4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate (PubChem CID 7827849) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
PubChem CID7827849
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H24N2O3/c1-22(2,3)19-10-8-18(9-11-19)21(26)24-13-12-20(25)27-15-17-6-4-16(14-23)5-7-17/h4-11H,12-13,15H2,1-3H3,(H,24,26)
InChIKeyNPRFHUBNCVUGMA-UHFFFAOYSA-N
XLogP3.72
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate
CID 40655214
(4-cyanophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2401956
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827758
methyl 3-[[3-[(4-cyanophenyl)methoxy]benzoyl]amino]propanoate
CID 139616417
4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide
CID 55593120
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827795
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827856
(3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827771
(4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate
CID 8860645

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate?
The IUPAC name of (4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate (CID 7827849) is (4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate is CC(C)(C)c1ccc(C(=O)NCCC(=O)OCc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate?
The InChIKey is NPRFHUBNCVUGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-22(2,3)19-10-8-18(9-11-19)21(26)24-13-12-20(25)27-15-17-6-4-16(14-23)5-7-17/h4-11H,12-13,15H2,1-3H3,(H,24,26).
What are the key properties of (4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate?
(4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate has a molecular weight of 364.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate is sourced from PubChem (CID 7827849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).