3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide

C16H21N3O4 — CID 95132698

IUPAC3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide
SMILESCOC[C@H](C)N(C)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C16H21N3O4/c1-11(10-23-3)18(2)14(20)8-9-19-16(22)13-7-5-4-6-12(13)15(21)17-19/h4-7,11H,8-10H2,1-3H3,(H,17,21)/t11-/m0/s1
InChIKeySMSMRTUCARTXIQ-NSHDSACASA-N
MW319.36 g/mol
LogP0.57
Rot. Bonds6

About 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide (PubChem CID 95132698) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide
PubChem CID95132698
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide
SMILESCOC[C@H](C)N(C)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C16H21N3O4/c1-11(10-23-3)18(2)14(20)8-9-19-16(22)13-7-5-4-6-12(13)15(21)17-19/h4-7,11H,8-10H2,1-3H3,(H,17,21)/t11-/m0/s1
InChIKeySMSMRTUCARTXIQ-NSHDSACASA-N
XLogP0.57
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methoxyphenyl)-N-methylpropanamide
CID 55887496
2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid
CID 119955260
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119198107
N-(3-amino-4-methylpentyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide;hydrochloride
CID 119659171
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid
CID 119211581
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 652550
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
N-cyclohexyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethylpropanamide
CID 24632559
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methoxyethyl)-N-(2-methylpropyl)acetamide
CID 32953117
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide
CID 166239918
N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide
CID 78855628

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide?
The IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide (CID 95132698) is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide.
What is the SMILES notation for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide?
The canonical SMILES for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide is COC[C@H](C)N(C)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide?
The InChIKey is SMSMRTUCARTXIQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3O4/c1-11(10-23-3)18(2)14(20)8-9-19-16(22)13-7-5-4-6-12(13)15(21)17-19/h4-7,11H,8-10H2,1-3H3,(H,17,21)/t11-/m0/s1.
What are the key properties of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide?
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide has a molecular weight of 319.36 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide is sourced from PubChem (CID 95132698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).