7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine

C22H24Cl2N4O — CID 20646856

IUPAC7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine
SMILESCOc1ccc(CNc2nnc(N3CCC(C)CC3)c3ccc(Cl)cc23)cc1Cl
InChIInChI=1S/C22H24Cl2N4O/c1-14-7-9-28(10-8-14)22-17-5-4-16(23)12-18(17)21(26-27-22)25-13-15-3-6-20(29-2)19(24)11-15/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,25,26)
InChIKeyATCIVGSHDHRMOQ-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.79
Rot. Bonds5

About 7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine

7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine (PubChem CID 20646856) has the molecular formula C22H24Cl2N4O and a molecular weight of 431.37 g/mol. Its IUPAC name is 7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine.

Molecular Properties

Compound Name7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine
PubChem CID20646856
Molecular FormulaC22H24Cl2N4O
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine
SMILESCOc1ccc(CNc2nnc(N3CCC(C)CC3)c3ccc(Cl)cc23)cc1Cl
InChIInChI=1S/C22H24Cl2N4O/c1-14-7-9-28(10-8-14)22-17-5-4-16(23)12-18(17)21(26-27-22)25-13-15-3-6-20(29-2)19(24)11-15/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,25,26)
InChIKeyATCIVGSHDHRMOQ-UHFFFAOYSA-N
XLogP5.79
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid
CID 10836947
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
CID 18342431
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride
CID 22004377
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[4-(2-hydroxyethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 22004411
2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol
CID 18342460
2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride
CID 22004382
7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-ethoxyphthalazin-1-amine
CID 22004351
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine
CID 20646862
N-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ylidene]hydroxylamine
CID 18342430
[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59924569
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine?
The IUPAC name of 7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine (CID 20646856) is 7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine.
What is the SMILES notation for 7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine?
The canonical SMILES for 7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine is COc1ccc(CNc2nnc(N3CCC(C)CC3)c3ccc(Cl)cc23)cc1Cl.
What is the InChIKey of 7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine?
The InChIKey is ATCIVGSHDHRMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O/c1-14-7-9-28(10-8-14)22-17-5-4-16(23)12-18(17)21(26-27-22)25-13-15-3-6-20(29-2)19(24)11-15/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,25,26).
What are the key properties of 7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine?
7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine has a molecular weight of 431.37 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine is sourced from PubChem (CID 20646856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).