4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine

C17H12Cl2N4O — CID 20646843

IUPAC4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine
SMILES[C-]#[N+]c1ccc2c(NCc3ccc(OC)c(Cl)c3)nnc(Cl)c2c1
InChIInChI=1S/C17H12Cl2N4O/c1-20-11-4-5-12-13(8-11)16(19)22-23-17(12)21-9-10-3-6-15(24-2)14(18)7-10/h3-8H,9H2,2H3,(H,21,23)
InChIKeyRZLUKPUJPLICHU-UHFFFAOYSA-N
MW359.22 g/mol
LogP5.11
Rot. Bonds4

About 4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine

4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine (PubChem CID 20646843) has the molecular formula C17H12Cl2N4O and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine.

Molecular Properties

Compound Name4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine
PubChem CID20646843
Molecular FormulaC17H12Cl2N4O
Molecular Weight359.22 g/mol
Exact Mass358.04
IUPAC Name4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine
SMILES[C-]#[N+]c1ccc2c(NCc3ccc(OC)c(Cl)c3)nnc(Cl)c2c1
InChIInChI=1S/C17H12Cl2N4O/c1-20-11-4-5-12-13(8-11)16(19)22-23-17(12)21-9-10-3-6-15(24-2)14(18)7-10/h3-8H,9H2,2H3,(H,21,23)
InChIKeyRZLUKPUJPLICHU-UHFFFAOYSA-N
XLogP5.11
TPSA51.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.22
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-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
4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine
CID 18342473
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-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride
CID 158614031
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-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine?
The IUPAC name of 4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine (CID 20646843) is 4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine.
What is the SMILES notation for 4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine?
The canonical SMILES for 4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine is [C-]#[N+]c1ccc2c(NCc3ccc(OC)c(Cl)c3)nnc(Cl)c2c1.
What is the InChIKey of 4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine?
The InChIKey is RZLUKPUJPLICHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O/c1-20-11-4-5-12-13(8-11)16(19)22-23-17(12)21-9-10-3-6-15(24-2)14(18)7-10/h3-8H,9H2,2H3,(H,21,23).
What are the key properties of 4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine?
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine has a molecular weight of 359.22 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine is sourced from PubChem (CID 20646843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).