4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate

C38H50ClN5O4 — CID 71499508

IUPAC4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C22H24ClN3O.C16H26N2O3/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h2-3,6-11,18H,4-5,12-15H2,1H3;7-8,12H,4-6,9-11,17H2,1-3H3
InChIKeyUTOXEVMYDGPFNS-UHFFFAOYSA-N
MW676.30 g/mol
LogP6.85
Rot. Bonds12

About 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate

4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate (PubChem CID 71499508) has the molecular formula C38H50ClN5O4 and a molecular weight of 676.30 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate
PubChem CID71499508
Molecular FormulaC38H50ClN5O4
Molecular Weight676.30 g/mol
Exact Mass675.36
IUPAC Name4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C22H24ClN3O.C16H26N2O3/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h2-3,6-11,18H,4-5,12-15H2,1H3;7-8,12H,4-6,9-11,17H2,1-3H3
InChIKeyUTOXEVMYDGPFNS-UHFFFAOYSA-N
XLogP6.85
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.30
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride
CID 67947052
4-[(4-chlorophenyl)methyl]-6-hydroxy-2-(1-methylpiperidin-4-yl)phthalazin-1-one
CID 110187686
2-(1-methylazepan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phthalazin-1-one
CID 110187414
2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one
CID 110188591
4-[(4-chlorophenyl)methyl]-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phthalazin-1-one
CID 110186118
4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one
CID 110187764
4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)azepan-4-yl]phthalazin-1-one;hydrochloride
CID 3066466
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
4-[(4-chlorophenyl)methyl]-2-(1,1-dimethylazepan-1-ium-4-yl)phthalazin-1-one
CID 110186147
4-[(4-chlorophenyl)methyl]-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phthalazin-1-one
CID 110187816
4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-1-ium-4-yl]phthalazin-1-one;2-hydroxy-2-oxoacetate
CID 110186930
4-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
CID 167005630

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate (CID 71499508) is 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate is CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate?
The InChIKey is UTOXEVMYDGPFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O.C16H26N2O3/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h2-3,6-11,18H,4-5,12-15H2,1H3;7-8,12H,4-6,9-11,17H2,1-3H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate?
4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate has a molecular weight of 676.30 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one;2-(diethylamino)ethyl 3-amino-4-propoxybenzoate is sourced from PubChem (CID 71499508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).