N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide

C18H17N3O3 — CID 2089484

IUPACN-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H17N3O3/c1-24-13-8-6-12(7-9-13)10-11-19-18(23)16-14-4-2-3-5-15(14)17(22)21-20-16/h2-9H,10-11H2,1H3,(H,19,23)(H,21,22)
InChIKeyYWBSTPHKOJMFNZ-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.90
Rot. Bonds5

About N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 2089484) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID2089484
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H17N3O3/c1-24-13-8-6-12(7-9-13)10-11-19-18(23)16-14-4-2-3-5-15(14)17(22)21-20-16/h2-9H,10-11H2,1H3,(H,19,23)(H,21,22)
InChIKeyYWBSTPHKOJMFNZ-UHFFFAOYSA-N
XLogP1.90
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 6737699
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CID 52937526
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CID 4802345
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CID 9591923
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CID 1295754
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CID 1502193
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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 2089484) is N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide is COc1ccc(CCNC(=O)c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is YWBSTPHKOJMFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-24-13-8-6-12(7-9-13)10-11-19-18(23)16-14-4-2-3-5-15(14)17(22)21-20-16/h2-9H,10-11H2,1H3,(H,19,23)(H,21,22).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 2089484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).