1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol

C23H26ClN5O — CID 20628168

IUPAC1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol
SMILESC/N=C/c1ccc2c(N3CCC(O)CC3)nnc(NCc3ccc(C)c(Cl)c3)c2c1
InChIInChI=1S/C23H26ClN5O/c1-15-3-4-17(12-21(15)24)14-26-22-20-11-16(13-25-2)5-6-19(20)23(28-27-22)29-9-7-18(30)8-10-29/h3-6,11-13,18,30H,7-10,14H2,1-2H3,(H,26,27)/b25-13+
InChIKeyPNWLJCCLNNSPHH-DHRITJCHSA-N
MW423.95 g/mol
LogP4.21
Rot. Bonds5

About 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol

1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol (PubChem CID 20628168) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol
PubChem CID20628168
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol
SMILESC/N=C/c1ccc2c(N3CCC(O)CC3)nnc(NCc3ccc(C)c(Cl)c3)c2c1
InChIInChI=1S/C23H26ClN5O/c1-15-3-4-17(12-21(15)24)14-26-22-20-11-16(13-25-2)5-6-19(20)23(28-27-22)29-9-7-18(30)8-10-29/h3-6,11-13,18,30H,7-10,14H2,1-2H3,(H,26,27)/b25-13+
InChIKeyPNWLJCCLNNSPHH-DHRITJCHSA-N
XLogP4.21
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol?
The IUPAC name of 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol (CID 20628168) is 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol?
The canonical SMILES for 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol is C/N=C/c1ccc2c(N3CCC(O)CC3)nnc(NCc3ccc(C)c(Cl)c3)c2c1.
What is the InChIKey of 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol?
The InChIKey is PNWLJCCLNNSPHH-DHRITJCHSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-15-3-4-17(12-21(15)24)14-26-22-20-11-16(13-25-2)5-6-19(20)23(28-27-22)29-9-7-18(30)8-10-29/h3-6,11-13,18,30H,7-10,14H2,1-2H3,(H,26,27)/b25-13+.
What are the key properties of 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol?
1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol has a molecular weight of 423.95 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol is sourced from PubChem (CID 20628168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).