4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde

C24H17ClN4O2 — CID 18342477

IUPAC4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde
SMILES[C-]#[N+]c1ccc2c(-c3ccc(C=O)cc3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C24H17ClN4O2/c1-26-18-8-9-19-20(12-18)24(27-13-16-5-10-22(31-2)21(25)11-16)29-28-23(19)17-6-3-15(14-30)4-7-17/h3-12,14H,13H2,2H3,(H,27,29)
InChIKeyMEVNADGARIIQED-UHFFFAOYSA-N
MW428.88 g/mol
LogP5.93
Rot. Bonds6

About 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde

4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde (PubChem CID 18342477) has the molecular formula C24H17ClN4O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde
PubChem CID18342477
Molecular FormulaC24H17ClN4O2
Molecular Weight428.88 g/mol
Exact Mass428.10
IUPAC Name4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde
SMILES[C-]#[N+]c1ccc2c(-c3ccc(C=O)cc3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C24H17ClN4O2/c1-26-18-8-9-19-20(12-18)24(27-13-16-5-10-22(31-2)21(25)11-16)29-28-23(19)17-6-3-15(14-30)4-7-17/h3-12,14H,13H2,2H3,(H,27,29)
InChIKeyMEVNADGARIIQED-UHFFFAOYSA-N
XLogP5.93
TPSA68.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.88
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methoxyphenyl)phthalazin-1-amine;hydrochloride
CID 157476890
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride
CID 161319791
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride
CID 158614031
4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine
CID 18342473
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine
CID 20646843
3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol
CID 20646836
[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59924569
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine
CID 20646862
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
N-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ylidene]hydroxylamine
CID 18342430
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine
CID 18342518
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
CID 18342431

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde?
The IUPAC name of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde (CID 18342477) is 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde.
What is the SMILES notation for 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde?
The canonical SMILES for 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde is [C-]#[N+]c1ccc2c(-c3ccc(C=O)cc3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1.
What is the InChIKey of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde?
The InChIKey is MEVNADGARIIQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O2/c1-26-18-8-9-19-20(12-18)24(27-13-16-5-10-22(31-2)21(25)11-16)29-28-23(19)17-6-3-15(14-30)4-7-17/h3-12,14H,13H2,2H3,(H,27,29).
What are the key properties of 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde?
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde has a molecular weight of 428.88 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde is sourced from PubChem (CID 18342477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).