N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide

C14H17N3O4 — CID 171883814

IUPACN-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C14H17N3O4/c1-8(18)15-5-4-12(19)13(20)9-2-3-11-10(6-9)7-16-17-14(11)21/h2-3,6-7,12-13,19-20H,4-5H2,1H3,(H,15,18)(H,17,21)
InChIKeyXRRTUQLFVSFTSD-UHFFFAOYSA-N
MW291.31 g/mol
LogP-0.16
Rot. Bonds5

About N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide

N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide (PubChem CID 171883814) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide
PubChem CID171883814
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C14H17N3O4/c1-8(18)15-5-4-12(19)13(20)9-2-3-11-10(6-9)7-16-17-14(11)21/h2-3,6-7,12-13,19-20H,4-5H2,1H3,(H,15,18)(H,17,21)
InChIKeyXRRTUQLFVSFTSD-UHFFFAOYSA-N
XLogP-0.16
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one
CID 171890982
ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate
CID 171898147
N-[3,4-dihydroxy-4-(2-methyl-4-oxo-3H-quinazolin-6-yl)butyl]acetamide
CID 171883870
N-[3,4-dihydroxy-4-(1H-indol-5-yl)butyl]acetamide
CID 171883218
N-[3,4-dihydroxy-4-(1H-pyrazolo[4,5-b]pyridin-6-yl)butyl]acetamide
CID 171883227
N-[3,4-dihydroxy-4-(6-methyl-1H-indazol-5-yl)butyl]acetamide
CID 171883255
N-[4-(1-benzothiophen-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171883191
N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882590
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789
N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884139
N-[4-(6-amino-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882499
6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
CID 171883879

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide?
The IUPAC name of N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide (CID 171883814) is N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide.
What is the SMILES notation for N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide?
The canonical SMILES for N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide is CC(=O)NCCC(O)C(O)c1ccc2c(=O)[nH]ncc2c1.
What is the InChIKey of N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide?
The InChIKey is XRRTUQLFVSFTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8(18)15-5-4-12(19)13(20)9-2-3-11-10(6-9)7-16-17-14(11)21/h2-3,6-7,12-13,19-20H,4-5H2,1H3,(H,15,18)(H,17,21).
What are the key properties of N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide?
N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide has a molecular weight of 291.31 g/mol, XLogP of -0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide is sourced from PubChem (CID 171883814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).