[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

C29H30N4O4 — CID 16502530

IUPAC[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)c2ccccc2c1=O
InChIInChI=1S/C29H30N4O4/c1-4-18-32-28(35)25-13-9-8-12-24(25)27(31-32)29(36)37-19-26(34)33(20(2)3)23-16-14-22(15-17-23)30-21-10-6-5-7-11-21/h5-17,20,30H,4,18-19H2,1-3H3
InChIKeyPMHNJLPPKZJFHO-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.15
Rot. Bonds9

About [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 16502530) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID16502530
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)c2ccccc2c1=O
InChIInChI=1S/C29H30N4O4/c1-4-18-32-28(35)25-13-9-8-12-24(25)27(31-32)29(36)37-19-26(34)33(20(2)3)23-16-14-22(15-17-23)30-21-10-6-5-7-11-21/h5-17,20,30H,4,18-19H2,1-3H3
InChIKeyPMHNJLPPKZJFHO-UHFFFAOYSA-N
XLogP5.15
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate with MolForge

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Related Compounds

3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539274
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 55536850
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504871
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956
[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502580
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502577
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55506974
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2403876

Frequently Asked Questions

What is the IUPAC name of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 16502530) is [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)c2ccccc2c1=O.
What is the InChIKey of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is PMHNJLPPKZJFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-4-18-32-28(35)25-13-9-8-12-24(25)27(31-32)29(36)37-19-26(34)33(20(2)3)23-16-14-22(15-17-23)30-21-10-6-5-7-11-21/h5-17,20,30H,4,18-19H2,1-3H3.
What are the key properties of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 16502530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).