3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide

C21H23N3O2 — CID 113125961

IUPAC3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(C#N)cc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H23N3O2/c1-15(2)18-6-10-20(11-7-18)24(16(3)25)13-12-21(26)23-19-8-4-17(14-22)5-9-19/h4-11,15H,12-13H2,1-3H3,(H,23,26)
InChIKeyHFFQDVCRAQAXKV-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.06
Rot. Bonds6

About 3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide

3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide (PubChem CID 113125961) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide
PubChem CID113125961
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(C#N)cc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H23N3O2/c1-15(2)18-6-10-20(11-7-18)24(16(3)25)13-12-21(26)23-19-8-4-17(14-22)5-9-19/h4-11,15H,12-13H2,1-3H3,(H,23,26)
InChIKeyHFFQDVCRAQAXKV-UHFFFAOYSA-N
XLogP4.06
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-acetyl-4-cyanoanilino)-N-(4-fluorophenyl)propanamide
CID 113135117
3-(N-acetylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 113123440
3-(N-acetyl-4-ethylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 113125426
3-(N-acetyl-4-propan-2-ylanilino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 113125934
3-(N-acetyl-3,4-dimethylanilino)-N-(4-cyanophenyl)propanamide
CID 113124627
3-(N-acetyl-3,5-dichloroanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 113134123
3-(N-acetyl-3,4-dimethoxyanilino)-N-(4-cyanophenyl)propanamide
CID 113130291
3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 113132001
3-(N-acetyl-4-cyanoanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 113135127
3-(N-acetyl-3-fluoroanilino)-N-(4-cyanophenyl)propanamide
CID 113132517
3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113125917
3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chlorophenyl)propanamide
CID 113125911

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide?
The IUPAC name of 3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide (CID 113125961) is 3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide.
What is the SMILES notation for 3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide?
The canonical SMILES for 3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide is CC(=O)N(CCC(=O)Nc1ccc(C#N)cc1)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide?
The InChIKey is HFFQDVCRAQAXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15(2)18-6-10-20(11-7-18)24(16(3)25)13-12-21(26)23-19-8-4-17(14-22)5-9-19/h4-11,15H,12-13H2,1-3H3,(H,23,26).
What are the key properties of 3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide?
3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide has a molecular weight of 349.43 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide is sourced from PubChem (CID 113125961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).