N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride

C23H18Cl2N4O — CID 161319791

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride
SMILESCl.[C-]#[N+]c1ccc2c(-c3ccccc3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C23H17ClN4O.ClH/c1-25-17-9-10-18-19(13-17)23(28-27-22(18)16-6-4-3-5-7-16)26-14-15-8-11-21(29-2)20(24)12-15;/h3-13H,14H2,2H3,(H,26,28);1H
InChIKeyINKFGJCHJAQRBT-UHFFFAOYSA-N
MW437.33 g/mol
LogP6.54
Rot. Bonds5

About N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride

N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride (PubChem CID 161319791) has the molecular formula C23H18Cl2N4O and a molecular weight of 437.33 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride
PubChem CID161319791
Molecular FormulaC23H18Cl2N4O
Molecular Weight437.33 g/mol
Exact Mass436.09
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride
SMILESCl.[C-]#[N+]c1ccc2c(-c3ccccc3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C23H17ClN4O.ClH/c1-25-17-9-10-18-19(13-17)23(28-27-22(18)16-6-4-3-5-7-16)26-14-15-8-11-21(29-2)20(24)12-15;/h3-13H,14H2,2H3,(H,26,28);1H
InChIKeyINKFGJCHJAQRBT-UHFFFAOYSA-N
XLogP6.54
TPSA51.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.33
LogP ≤ 56.54
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

N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methoxyphenyl)phthalazin-1-amine;hydrochloride
CID 157476890
4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine
CID 18342473
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;methane;dihydrochloride
CID 159644860
[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

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride (CID 161319791) is N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride is Cl.[C-]#[N+]c1ccc2c(-c3ccccc3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride?
The InChIKey is INKFGJCHJAQRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O.ClH/c1-25-17-9-10-18-19(13-17)23(28-27-22(18)16-6-4-3-5-7-16)26-14-15-8-11-21(29-2)20(24)12-15;/h3-13H,14H2,2H3,(H,26,28);1H.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride?
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride has a molecular weight of 437.33 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride is sourced from PubChem (CID 161319791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).