N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C19H17N5O5 — CID 7912847

IUPACN-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1OCC(N)=O
InChIInChI=1S/C19H17N5O5/c1-28-15-8-11(6-7-14(15)29-10-16(20)25)9-21-23-19(27)17-12-4-2-3-5-13(12)18(26)24-22-17/h2-9H,10H2,1H3,(H2,20,25)(H,23,27)(H,24,26)/b21-9-
InChIKeyCKKJQPBIWXTHCB-NKVSQWTQSA-N
MW395.38 g/mol
LogP0.56
Rot. Bonds7

About N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 7912847) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID7912847
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC NameN-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1OCC(N)=O
InChIInChI=1S/C19H17N5O5/c1-28-15-8-11(6-7-14(15)29-10-16(20)25)9-21-23-19(27)17-12-4-2-3-5-13(12)18(26)24-22-17/h2-9H,10H2,1H3,(H2,20,25)(H,23,27)(H,24,26)/b21-9-
InChIKeyCKKJQPBIWXTHCB-NKVSQWTQSA-N
XLogP0.56
TPSA148.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177119
N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177108
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504
N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176981
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848632
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 6218648
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-cyclopropylquinoline-4-carboxamide
CID 1388519
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
2-[5-[(E)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
CID 42998044
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929253

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 7912847) is N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is COc1cc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1OCC(N)=O.
What is the InChIKey of N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is CKKJQPBIWXTHCB-NKVSQWTQSA-N. The full InChI is InChI=1S/C19H17N5O5/c1-28-15-8-11(6-7-14(15)29-10-16(20)25)9-21-23-19(27)17-12-4-2-3-5-13(12)18(26)24-22-17/h2-9H,10H2,1H3,(H2,20,25)(H,23,27)(H,24,26)/b21-9-.
What are the key properties of N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 395.38 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 7912847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).