N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide

C14H17N3O2 — CID 43583066

IUPACN-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCC(C)N(C)C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H17N3O2/c1-4-9(2)17(3)14(19)12-10-7-5-6-8-11(10)13(18)16-15-12/h5-9H,4H2,1-3H3,(H,16,18)
InChIKeyGGKFJGKDCXJINM-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.79
Rot. Bonds3

About N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide

N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 43583066) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID43583066
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCC(C)N(C)C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H17N3O2/c1-4-9(2)17(3)14(19)12-10-7-5-6-8-11(10)13(18)16-15-12/h5-9H,4H2,1-3H3,(H,16,18)
InChIKeyGGKFJGKDCXJINM-UHFFFAOYSA-N
XLogP1.79
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-3H-phthalazine-1-carboxamide
CID 27848904
N-methyl-N-(2-methylpropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43420954
N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 115969083
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 38550234
N-(2-amino-2-oxoethyl)-4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide
CID 43397900
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
N-butyl-N-ethyl-4-oxo-3H-phthalazine-1-carboxamide
CID 5220186
N-ethyl-N-(2-hydroxy-2-methylpropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 79377425
N-(cyclopropylmethyl)-4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide
CID 61067037
N-methyl-4-oxo-N-pyridin-4-yl-3H-phthalazine-1-carboxamide
CID 106936708
N-benzyl-4-oxo-N-propyl-3H-phthalazine-1-carboxamide
CID 31739910

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide (CID 43583066) is N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide is CCC(C)N(C)C(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is GGKFJGKDCXJINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-4-9(2)17(3)14(19)12-10-7-5-6-8-11(10)13(18)16-15-12/h5-9H,4H2,1-3H3,(H,16,18).
What are the key properties of N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide?
N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 43583066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).