N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C23H28N4O3 — CID 3240139

IUPACN-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCN(CC)CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C23H28N4O3/c1-4-26(5-2)15-9-14-24-22(28)21-19-12-6-7-13-20(19)23(29)27(25-21)17-10-8-11-18(16-17)30-3/h6-8,10-13,16H,4-5,9,14-15H2,1-3H3,(H,24,28)
InChIKeyCWEDDYXWDQLOEL-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.86
Rot. Bonds9

About N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide

N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 3240139) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID3240139
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCN(CC)CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C23H28N4O3/c1-4-26(5-2)15-9-14-24-22(28)21-19-12-6-7-13-20(19)23(29)27(25-21)17-10-8-11-18(16-17)30-3/h6-8,10-13,16H,4-5,9,14-15H2,1-3H3,(H,24,28)
InChIKeyCWEDDYXWDQLOEL-UHFFFAOYSA-N
XLogP2.86
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 3240139) is N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is CCN(CC)CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12.
What is the InChIKey of N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is CWEDDYXWDQLOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-4-26(5-2)15-9-14-24-22(28)21-19-12-6-7-13-20(19)23(29)27(25-21)17-10-8-11-18(16-17)30-3/h6-8,10-13,16H,4-5,9,14-15H2,1-3H3,(H,24,28).
What are the key properties of N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 3240139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).