benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium

C28H31N4O3+ — CID 4090991

IUPACbenzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium
SMILESCC[NH+](CCCNC(=O)c1nn(-c2ccccc2OC)c(=O)c2ccccc12)Cc1ccccc1
InChIInChI=1S/C28H30N4O3/c1-3-31(20-21-12-5-4-6-13-21)19-11-18-29-27(33)26-22-14-7-8-15-23(22)28(34)32(30-26)24-16-9-10-17-25(24)35-2/h4-10,12-17H,3,11,18-20H2,1-2H3,(H,29,33)/p+1
InChIKeyJZDRDIQFKDUTQK-UHFFFAOYSA-O
MW471.58 g/mol
LogP2.62
Rot. Bonds10

About benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium

benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium (PubChem CID 4090991) has the molecular formula C28H31N4O3+ and a molecular weight of 471.58 g/mol. Its IUPAC name is benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium.

Molecular Properties

Compound Namebenzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium
PubChem CID4090991
Molecular FormulaC28H31N4O3+
Molecular Weight471.58 g/mol
Exact Mass471.24
IUPAC Namebenzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium
SMILESCC[NH+](CCCNC(=O)c1nn(-c2ccccc2OC)c(=O)c2ccccc12)Cc1ccccc1
InChIInChI=1S/C28H30N4O3/c1-3-31(20-21-12-5-4-6-13-21)19-11-18-29-27(33)26-22-14-7-8-15-23(22)28(34)32(30-26)24-16-9-10-17-25(24)35-2/h4-10,12-17H,3,11,18-20H2,1-2H3,(H,29,33)/p+1
InChIKeyJZDRDIQFKDUTQK-UHFFFAOYSA-O
XLogP2.62
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl-[3-[[3-(3-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium
CID 3362601
N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 20970821
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-4-oxophthalazine-1-carboxamide
CID 3450105
N,3-bis(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3490690
N-cyclohexyl-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3503216
3-(2-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 3712402
benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium
CID 9049370
N-(2,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 3503219
methyl 2-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 20970753
4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide
CID 7779349
butyl-[2-[[3-(4-ethoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]ethyl]-ethylazanium
CID 3497730
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 benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium?
The IUPAC name of benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium (CID 4090991) is benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium.
What is the SMILES notation for benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium?
The canonical SMILES for benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium is CC[NH+](CCCNC(=O)c1nn(-c2ccccc2OC)c(=O)c2ccccc12)Cc1ccccc1.
What is the InChIKey of benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium?
The InChIKey is JZDRDIQFKDUTQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30N4O3/c1-3-31(20-21-12-5-4-6-13-21)19-11-18-29-27(33)26-22-14-7-8-15-23(22)28(34)32(30-26)24-16-9-10-17-25(24)35-2/h4-10,12-17H,3,11,18-20H2,1-2H3,(H,29,33)/p+1.
What are the key properties of benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium?
benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium has a molecular weight of 471.58 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-ethyl-[3-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]propyl]azanium is sourced from PubChem (CID 4090991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).