4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile

C24H19ClN4O2 — CID 22744631

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile
SMILESCOc1ccc(CNc2nnc(-c3ccccc3CO)c3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C24H19ClN4O2/c1-31-22-9-7-16(11-21(22)25)13-27-24-20-10-15(12-26)6-8-19(20)23(28-29-24)18-5-3-2-4-17(18)14-30/h2-11,30H,13-14H2,1H3,(H,27,29)
InChIKeyONSXYZVLXJDWGM-UHFFFAOYSA-N
MW430.90 g/mol
LogP4.93
Rot. Bonds6

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile (PubChem CID 22744631) has the molecular formula C24H19ClN4O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile
PubChem CID22744631
Molecular FormulaC24H19ClN4O2
Molecular Weight430.90 g/mol
Exact Mass430.12
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile
SMILESCOc1ccc(CNc2nnc(-c3ccccc3CO)c3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C24H19ClN4O2/c1-31-22-9-7-16(11-21(22)25)13-27-24-20-10-15(12-26)6-8-19(20)23(28-29-24)18-5-3-2-4-17(18)14-30/h2-11,30H,13-14H2,1H3,(H,27,29)
InChIKeyONSXYZVLXJDWGM-UHFFFAOYSA-N
XLogP4.93
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-oxo-1-pyridinyl)phthalazine-6-carbonitrile
CID 22004398
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phthalazine-6-carbonitrile
CID 90873579
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[4-(2-hydroxyethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 22004411
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride
CID 161319791
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile
CID 11798261
1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide
CID 11799164
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-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile
CID 22601561
[2-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]phenyl]methanol
CID 111466497
3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
CID 65021412
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile (CID 22744631) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile is COc1ccc(CNc2nnc(-c3ccccc3CO)c3ccc(C#N)cc23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile?
The InChIKey is ONSXYZVLXJDWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O2/c1-31-22-9-7-16(11-21(22)25)13-27-24-20-10-15(12-26)6-8-19(20)23(28-29-24)18-5-3-2-4-17(18)14-30/h2-11,30H,13-14H2,1H3,(H,27,29).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile?
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile has a molecular weight of 430.90 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile is sourced from PubChem (CID 22744631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).