N-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide

C19H20N4O3 — CID 46990871

IUPACN-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CC(=O)NCc2ccc3nonc3c2)cc1
InChIInChI=1S/C19H20N4O3/c1-2-3-18(24)21-15-7-4-13(5-8-15)11-19(25)20-12-14-6-9-16-17(10-14)23-26-22-16/h4-10H,2-3,11-12H2,1H3,(H,20,25)(H,21,24)
InChIKeyULZOJXCOKIZTID-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.82
Rot. Bonds7

About N-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide

N-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide (PubChem CID 46990871) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide
PubChem CID46990871
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC NameN-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CC(=O)NCc2ccc3nonc3c2)cc1
InChIInChI=1S/C19H20N4O3/c1-2-3-18(24)21-15-7-4-13(5-8-15)11-19(25)20-12-14-6-9-16-17(10-14)23-26-22-16/h4-10H,2-3,11-12H2,1H3,(H,20,25)(H,21,24)
InChIKeyULZOJXCOKIZTID-UHFFFAOYSA-N
XLogP2.82
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3-aminopropanoylamino)methyl]phenyl]butanamide
CID 119289487
5-bromo-N-[[4-(butanoylamino)phenyl]methyl]furan-2-carboxamide
CID 55781738
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 91762133
N-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]butanamide
CID 17202461
N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 109428467
N-[4-[[[2-(2-oxo-1H-quinolin-3-yl)acetyl]amino]methyl]phenyl]butanamide
CID 60515860
N-(1,3-benzoxazol-6-ylmethyl)butanamide
CID 110784925
4-bromo-N-[[4-(butanoylamino)phenyl]methyl]-2-methylbenzamide
CID 55849221
N-[[4-(butanoylamino)phenyl]methyl]-5-(methoxymethyl)furan-2-carboxamide
CID 78887130
N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78887137
N-[[4-(butanoylamino)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 87001399

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide?
The IUPAC name of N-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide (CID 46990871) is N-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide?
The canonical SMILES for N-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide is CCCC(=O)Nc1ccc(CC(=O)NCc2ccc3nonc3c2)cc1.
What is the InChIKey of N-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide?
The InChIKey is ULZOJXCOKIZTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-2-3-18(24)21-15-7-4-13(5-8-15)11-19(25)20-12-14-6-9-16-17(10-14)23-26-22-16/h4-10H,2-3,11-12H2,1H3,(H,20,25)(H,21,24).
What are the key properties of N-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide?
N-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide has a molecular weight of 352.39 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)-2-oxoethyl]phenyl]butanamide is sourced from PubChem (CID 46990871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).