4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide

C25H31N3O2 — CID 55593120

IUPAC4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide
SMILESCCN(C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C25H31N3O2/c1-6-28(18(2)20-9-7-19(17-26)8-10-20)23(29)15-16-27-24(30)21-11-13-22(14-12-21)25(3,4)5/h7-14,18H,6,15-16H2,1-5H3,(H,27,30)
InChIKeyBAJBNNDIBVRGLQ-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.59
Rot. Bonds7

About 4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide

4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide (PubChem CID 55593120) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide
PubChem CID55593120
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide
SMILESCCN(C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C25H31N3O2/c1-6-28(18(2)20-9-7-19(17-26)8-10-20)23(29)15-16-27-24(30)21-11-13-22(14-12-21)25(3,4)5/h7-14,18H,6,15-16H2,1-5H3,(H,27,30)
InChIKeyBAJBNNDIBVRGLQ-UHFFFAOYSA-N
XLogP4.59
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 75807703
(4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827849
3-(4-chlorophenyl)sulfanyl-N-[1-(4-cyanophenyl)ethyl]-N-ethylpropanamide
CID 55593022
4-tert-butyl-N-[3-[ethyl(2-hydroxyethyl)amino]-3-oxopropyl]benzamide
CID 78796540
4-cyano-N-(5-methylhexyl)benzamide
CID 79003058
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
3-(tert-butylsulfamoyl)-4-chloro-N-[1-(4-cyanophenyl)ethyl]-N-ethylbenzamide
CID 55591996
4-tert-butyl-N-[3-oxo-3-(pentan-2-ylamino)propyl]benzamide
CID 18166332
N-[(1S)-1-(4-cyanophenyl)ethyl]-N-ethyl-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95976762
N-[1-(4-cyanophenyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
CID 55593027
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
4-cyano-N-[2-(propylamino)ethyl]benzamide
CID 55100867

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide (CID 55593120) is 4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide is CCN(C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)C(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide?
The InChIKey is BAJBNNDIBVRGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-6-28(18(2)20-9-7-19(17-26)8-10-20)23(29)15-16-27-24(30)21-11-13-22(14-12-21)25(3,4)5/h7-14,18H,6,15-16H2,1-5H3,(H,27,30).
What are the key properties of 4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide?
4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide has a molecular weight of 405.54 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 55593120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).