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

C28H30N4O3 — CID 4670306

IUPACN-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCN(CCCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12)c1cccc(C)c1
InChIInChI=1S/C28H30N4O3/c1-4-31(22-10-7-9-20(2)19-22)18-8-17-29-27(33)26-24-11-5-6-12-25(24)28(34)32(30-26)21-13-15-23(35-3)16-14-21/h5-7,9-16,19H,4,8,17-18H2,1-3H3,(H,29,33)
InChIKeyWZUCCIYLSUZFPV-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.35
Rot. Bonds9

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

N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 4670306) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID4670306
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC NameN-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCN(CCCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12)c1cccc(C)c1
InChIInChI=1S/C28H30N4O3/c1-4-31(22-10-7-9-20(2)19-22)18-8-17-29-27(33)26-24-11-5-6-12-25(24)28(34)32(30-26)21-13-15-23(35-3)16-14-21/h5-7,9-16,19H,4,8,17-18H2,1-3H3,(H,29,33)
InChIKeyWZUCCIYLSUZFPV-UHFFFAOYSA-N
XLogP4.35
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.35
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-ethylanilino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4090836
3-(4-methoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970842
diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium
CID 3362601
3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 4053675
N-[3-(N-ethylanilino)propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 41278411
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 126478832
4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide
CID 7779349
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4229933
methyl 2-[[3-(3,5-dimethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]acetate
CID 4249551
N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 22422389
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide
CID 3450105
N-[3-(N-ethyl-3-methylanilino)propyl]-3-(3-methoxyphenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 20856272

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 4670306) is N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is CCN(CCCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12)c1cccc(C)c1.
What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is WZUCCIYLSUZFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-4-31(22-10-7-9-20(2)19-22)18-8-17-29-27(33)26-24-11-5-6-12-25(24)28(34)32(30-26)21-13-15-23(35-3)16-14-21/h5-7,9-16,19H,4,8,17-18H2,1-3H3,(H,29,33).
What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethyl-3-methylanilino)propyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4670306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).