N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide

C26H23N5O3 — CID 4203071

IUPACN-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide
SMILESCC(=O)Nc1cccc(C(C)=NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C26H23N5O3/c1-17(20-11-8-12-21(15-20)27-18(2)32)28-29-25(33)24-22-13-6-7-14-23(22)26(34)31(30-24)16-19-9-4-3-5-10-19/h3-15H,16H2,1-2H3,(H,27,32)(H,29,33)
InChIKeySMBXYQDYAFQLBN-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.56
Rot. Bonds6

About N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide

N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide (PubChem CID 4203071) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide
PubChem CID4203071
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC NameN-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide
SMILESCC(=O)Nc1cccc(C(C)=NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C26H23N5O3/c1-17(20-11-8-12-21(15-20)27-18(2)32)28-29-25(33)24-22-13-6-7-14-23(22)26(34)31(30-24)16-19-9-4-3-5-10-19/h3-15H,16H2,1-2H3,(H,27,32)(H,29,33)
InChIKeySMBXYQDYAFQLBN-UHFFFAOYSA-N
XLogP3.56
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 16555980
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462970
3-benzyl-N-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 3902222
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912920
3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide
CID 46570301
3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide
CID 9175069
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
3-benzyl-4-oxo-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 6906870
3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
CID 26592291
3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
CID 9175097
N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 46804448
3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
CID 4002441

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide (CID 4203071) is N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide is CC(=O)Nc1cccc(C(C)=NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide?
The InChIKey is SMBXYQDYAFQLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-17(20-11-8-12-21(15-20)27-18(2)32)28-29-25(33)24-22-13-6-7-14-23(22)26(34)31(30-24)16-19-9-4-3-5-10-19/h3-15H,16H2,1-2H3,(H,27,32)(H,29,33).
What are the key properties of N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide?
N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4203071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).