N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide

C20H21N3O2 — CID 133456249

IUPACN-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CNc2cc(C(C)=O)ccc2C#N)cc1
InChIInChI=1S/C20H21N3O2/c1-3-4-20(25)23-18-9-5-15(6-10-18)13-22-19-11-16(14(2)24)7-8-17(19)12-21/h5-11,22H,3-4,13H2,1-2H3,(H,23,25)
InChIKeyHYOMTBCDCRQWMS-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.11
Rot. Bonds7

About N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide

N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide (PubChem CID 133456249) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide
PubChem CID133456249
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CNc2cc(C(C)=O)ccc2C#N)cc1
InChIInChI=1S/C20H21N3O2/c1-3-4-20(25)23-18-9-5-15(6-10-18)13-22-19-11-16(14(2)24)7-8-17(19)12-21/h5-11,22H,3-4,13H2,1-2H3,(H,23,25)
InChIKeyHYOMTBCDCRQWMS-UHFFFAOYSA-N
XLogP4.11
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile
CID 133457768
3-(5-acetyl-2-cyanoanilino)-N-(6-methyl-2-pyridinyl)propanamide
CID 133456857
4-acetyl-2-[2-[ethyl(methyl)amino]ethylamino]benzonitrile
CID 133442887
N-(3,4-dicyanophenyl)pentanamide
CID 113240271
4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile
CID 133456279
4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile
CID 133456157
4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658
N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide
CID 168522119
4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide
CID 133456217
4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 133465882
4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile
CID 133456496
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide?
The IUPAC name of N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide (CID 133456249) is N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide?
The canonical SMILES for N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(CNc2cc(C(C)=O)ccc2C#N)cc1.
What is the InChIKey of N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide?
The InChIKey is HYOMTBCDCRQWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-3-4-20(25)23-18-9-5-15(6-10-18)13-22-19-11-16(14(2)24)7-8-17(19)12-21/h5-11,22H,3-4,13H2,1-2H3,(H,23,25).
What are the key properties of N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide?
N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide has a molecular weight of 335.41 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide is sourced from PubChem (CID 133456249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).