(E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide

C23H25N3O3 — CID 110832410

IUPAC(E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide
SMILESCC(=O)c1ccc(NC(=O)/C=C(\C)C(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C23H25N3O3/c1-16(15-22(28)24-19-7-5-18(6-8-19)17(2)27)23(29)25-20-9-11-21(12-10-20)26-13-3-4-14-26/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,28)(H,25,29)/b16-15+
InChIKeyKHRIVLDQGWYOGP-FOCLMDBBSA-N
MW391.47 g/mol
LogP4.01
Rot. Bonds6

About (E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide

(E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide (PubChem CID 110832410) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide
PubChem CID110832410
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide
SMILESCC(=O)c1ccc(NC(=O)/C=C(\C)C(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C23H25N3O3/c1-16(15-22(28)24-19-7-5-18(6-8-19)17(2)27)23(29)25-20-9-11-21(12-10-20)26-13-3-4-14-26/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,28)(H,25,29)/b16-15+
InChIKeyKHRIVLDQGWYOGP-FOCLMDBBSA-N
XLogP4.01
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992265
N-(4-acetylphenyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108956184
N-(4-acetylphenyl)-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110409479
3-methyl-N-(4-morpholin-4-ylphenyl)but-2-enamide
CID 731852
methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate
CID 112617224
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
N'-propan-2-yl-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 47224104
4-acetyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 803418
N'-(4-fluorophenyl)-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108987038
2-(N,4-diacetylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 113175689
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
(E)-N-(4-acetylphenyl)-4-[2-(2-hydroxyethyl)piperidin-1-yl]-3-methyl-4-oxobut-2-enamide
CID 110832370

Frequently Asked Questions

What is the IUPAC name of (E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide?
The IUPAC name of (E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide (CID 110832410) is (E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide.
What is the SMILES notation for (E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide?
The canonical SMILES for (E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide is CC(=O)c1ccc(NC(=O)/C=C(\C)C(=O)Nc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of (E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide?
The InChIKey is KHRIVLDQGWYOGP-FOCLMDBBSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16(15-22(28)24-19-7-5-18(6-8-19)17(2)27)23(29)25-20-9-11-21(12-10-20)26-13-3-4-14-26/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,28)(H,25,29)/b16-15+.
What are the key properties of (E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide?
(E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide has a molecular weight of 391.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide is sourced from PubChem (CID 110832410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).