4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine

C23H18ClN5O — CID 18342473

IUPAC4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine
SMILES[C-]#[N+]c1ccc2c(-c3cccc(N)c3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C23H18ClN5O/c1-26-17-7-8-18-19(12-17)23(27-13-14-6-9-21(30-2)20(24)10-14)29-28-22(18)15-4-3-5-16(25)11-15/h3-12H,13,25H2,2H3,(H,27,29)
InChIKeyUOQHWULYFOUUNT-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.70
Rot. Bonds5

About 4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine

4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine (PubChem CID 18342473) has the molecular formula C23H18ClN5O and a molecular weight of 415.88 g/mol. Its IUPAC name is 4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine.

Molecular Properties

Compound Name4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine
PubChem CID18342473
Molecular FormulaC23H18ClN5O
Molecular Weight415.88 g/mol
Exact Mass415.12
IUPAC Name4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine
SMILES[C-]#[N+]c1ccc2c(-c3cccc(N)c3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C23H18ClN5O/c1-26-17-7-8-18-19(12-17)23(27-13-14-6-9-21(30-2)20(24)10-14)29-28-22(18)15-4-3-5-16(25)11-15/h3-12H,13,25H2,2H3,(H,27,29)
InChIKeyUOQHWULYFOUUNT-UHFFFAOYSA-N
XLogP5.70
TPSA77.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-methoxyphenyl)phthalazin-1-amine;hydrochloride
CID 157476890
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde
CID 18342477
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride
CID 158614031
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
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine
CID 20646862
[(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-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine
CID 18342518
[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
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-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine?
The IUPAC name of 4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine (CID 18342473) is 4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine.
What is the SMILES notation for 4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine?
The canonical SMILES for 4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine is [C-]#[N+]c1ccc2c(-c3cccc(N)c3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1.
What is the InChIKey of 4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine?
The InChIKey is UOQHWULYFOUUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O/c1-26-17-7-8-18-19(12-17)23(27-13-14-6-9-21(30-2)20(24)10-14)29-28-22(18)15-4-3-5-16(25)11-15/h3-12H,13,25H2,2H3,(H,27,29).
What are the key properties of 4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine?
4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine has a molecular weight of 415.88 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine is sourced from PubChem (CID 18342473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).