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

C27H28N4O3 — CID 4090836

IUPACN-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCN(CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C27H28N4O3/c1-3-30(20-11-5-4-6-12-20)18-10-17-28-26(32)25-23-15-7-8-16-24(23)27(33)31(29-25)21-13-9-14-22(19-21)34-2/h4-9,11-16,19H,3,10,17-18H2,1-2H3,(H,28,32)
InChIKeyLSEMMUIUMLBTMV-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.04
Rot. Bonds9

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

N-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 4090836) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID4090836
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCN(CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C27H28N4O3/c1-3-30(20-11-5-4-6-12-20)18-10-17-28-26(32)25-23-15-7-8-16-24(23)27(33)31(29-25)21-13-9-14-22(19-21)34-2/h4-9,11-16,19H,3,10,17-18H2,1-2H3,(H,28,32)
InChIKeyLSEMMUIUMLBTMV-UHFFFAOYSA-N
XLogP4.04
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.04
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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Related Compounds

N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4670306
diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium
CID 3362601
3-(3-methoxyphenyl)-4-oxo-N-(4-phenoxyphenyl)phthalazine-1-carboxamide
CID 3513203
N-[3-(N-ethylanilino)propyl]-2-(3-methoxyphenyl)acetamide
CID 18118732
N-[3-(N-ethylanilino)propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 41278411
4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide
CID 7779349
3-(3-methoxyphenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)phthalazine-1-carboxamide
CID 20970744
3-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-oxophthalazine-1-carboxamide
CID 3525076
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide
CID 3450105
N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3367121
methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
CID 4249551
N-[2-[butyl(ethyl)amino]ethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4100015

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 4090836) is N-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is CCN(CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of N-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is LSEMMUIUMLBTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-3-30(20-11-5-4-6-12-20)18-10-17-28-26(32)25-23-15-7-8-16-24(23)27(33)31(29-25)21-13-9-14-22(19-21)34-2/h4-9,11-16,19H,3,10,17-18H2,1-2H3,(H,28,32).
What are the key properties of N-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4090836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).