4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride

C18H26ClN5O2 — CID 75469404

IUPAC4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride
SMILESCC(C)n1nc(C(=O)N2CCN(C)CC2CN)c2ccccc2c1=O.Cl
InChIInChI=1S/C18H25N5O2.ClH/c1-12(2)23-17(24)15-7-5-4-6-14(15)16(20-23)18(25)22-9-8-21(3)11-13(22)10-19;/h4-7,12-13H,8-11,19H2,1-3H3;1H
InChIKeyIOIFBCGFXCXBKM-UHFFFAOYSA-N
MW379.89 g/mol
LogP1.11
Rot. Bonds3

About 4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride

4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride (PubChem CID 75469404) has the molecular formula C18H26ClN5O2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride
PubChem CID75469404
Molecular FormulaC18H26ClN5O2
Molecular Weight379.89 g/mol
Exact Mass379.18
IUPAC Name4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride
SMILESCC(C)n1nc(C(=O)N2CCN(C)CC2CN)c2ccccc2c1=O.Cl
InChIInChI=1S/C18H25N5O2.ClH/c1-12(2)23-17(24)15-7-5-4-6-14(15)16(20-23)18(25)22-9-8-21(3)11-13(22)10-19;/h4-7,12-13H,8-11,19H2,1-3H3;1H
InChIKeyIOIFBCGFXCXBKM-UHFFFAOYSA-N
XLogP1.11
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride?
The IUPAC name of 4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride (CID 75469404) is 4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride.
What is the SMILES notation for 4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride?
The canonical SMILES for 4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride is CC(C)n1nc(C(=O)N2CCN(C)CC2CN)c2ccccc2c1=O.Cl.
What is the InChIKey of 4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride?
The InChIKey is IOIFBCGFXCXBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.ClH/c1-12(2)23-17(24)15-7-5-4-6-14(15)16(20-23)18(25)22-9-8-21(3)11-13(22)10-19;/h4-7,12-13H,8-11,19H2,1-3H3;1H.
What are the key properties of 4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride?
4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride has a molecular weight of 379.89 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-methylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one;hydrochloride is sourced from PubChem (CID 75469404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).