3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide

C21H22N2O4 — CID 4165564

IUPAC3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide
SMILESCC(=O)CC(=O)Nc1ccc(Cc2ccc(NC(=O)CC(C)=O)cc2)cc1
InChIInChI=1S/C21H22N2O4/c1-14(24)11-20(26)22-18-7-3-16(4-8-18)13-17-5-9-19(10-6-17)23-21(27)12-15(2)25/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyIKDBZGCSHHXRGV-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.11
Rot. Bonds8

About 3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide

3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide (PubChem CID 4165564) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide.

Molecular Properties

Compound Name3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide
PubChem CID4165564
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide
SMILESCC(=O)CC(=O)Nc1ccc(Cc2ccc(NC(=O)CC(C)=O)cc2)cc1
InChIInChI=1S/C21H22N2O4/c1-14(24)11-20(26)22-18-7-3-16(4-8-18)13-17-5-9-19(10-6-17)23-21(27)12-15(2)25/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyIKDBZGCSHHXRGV-UHFFFAOYSA-N
XLogP3.11
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-N-phenylbutanamide
CID 161275903
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
ethane;2-phenyl-N-[4-[[4-[(2-phenylacetyl)amino]phenyl]methyl]phenyl]acetamide
CID 123587423
3-bromo-N-[4-[[4-(3-bromopropanoylamino)phenyl]methyl]phenyl]propanamide
CID 139955588
methyl 4-[4-[[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl]methyl]anilino]-4-oxobutanoate
CID 2835080
3-(dimethylamino)-N-[4-[[4-[3-(dimethylamino)propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139956232
N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 47102790
N-(4-ethanimidoylphenyl)-3-oxobutanamide
CID 143740550
3-oxo-N-(4-propan-2-yloxyphenyl)butanamide
CID 28969935
N-[4-[(4-acetamidophenyl)methyl]phenyl]-2-methylpropanamide
CID 130256848
N-(3,4-diiodophenyl)-3-oxobutanamide
CID 19862154
N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide
CID 170465249

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide?
The IUPAC name of 3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide (CID 4165564) is 3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide.
What is the SMILES notation for 3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide?
The canonical SMILES for 3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide is CC(=O)CC(=O)Nc1ccc(Cc2ccc(NC(=O)CC(C)=O)cc2)cc1.
What is the InChIKey of 3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide?
The InChIKey is IKDBZGCSHHXRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14(24)11-20(26)22-18-7-3-16(4-8-18)13-17-5-9-19(10-6-17)23-21(27)12-15(2)25/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide?
3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide has a molecular weight of 366.42 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide is sourced from PubChem (CID 4165564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).