N-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride

C20H33ClN4O2 — CID 66966164

IUPACN-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride
SMILESCN(CCCNC1CCCCC1)C(=O)Cc1n[nH]c(=O)c2c1CCCC2.Cl
InChIInChI=1S/C20H32N4O2.ClH/c1-24(13-7-12-21-15-8-3-2-4-9-15)19(25)14-18-16-10-5-6-11-17(16)20(26)23-22-18;/h15,21H,2-14H2,1H3,(H,23,26);1H
InChIKeyLFZWXXKKEGUROP-UHFFFAOYSA-N
MW396.96 g/mol
LogP2.38
Rot. Bonds7

About N-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride

N-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride (PubChem CID 66966164) has the molecular formula C20H33ClN4O2 and a molecular weight of 396.96 g/mol. Its IUPAC name is N-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride
PubChem CID66966164
Molecular FormulaC20H33ClN4O2
Molecular Weight396.96 g/mol
Exact Mass396.23
IUPAC NameN-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride
SMILESCN(CCCNC1CCCCC1)C(=O)Cc1n[nH]c(=O)c2c1CCCC2.Cl
InChIInChI=1S/C20H32N4O2.ClH/c1-24(13-7-12-21-15-8-3-2-4-9-15)19(25)14-18-16-10-5-6-11-17(16)20(26)23-22-18;/h15,21H,2-14H2,1H3,(H,23,26);1H
InChIKeyLFZWXXKKEGUROP-UHFFFAOYSA-N
XLogP2.38
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.96
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride?
The IUPAC name of N-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride (CID 66966164) is N-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride?
The canonical SMILES for N-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride is CN(CCCNC1CCCCC1)C(=O)Cc1n[nH]c(=O)c2c1CCCC2.Cl.
What is the InChIKey of N-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride?
The InChIKey is LFZWXXKKEGUROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.ClH/c1-24(13-7-12-21-15-8-3-2-4-9-15)19(25)14-18-16-10-5-6-11-17(16)20(26)23-22-18;/h15,21H,2-14H2,1H3,(H,23,26);1H.
What are the key properties of N-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride?
N-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride has a molecular weight of 396.96 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylamino)propyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrochloride is sourced from PubChem (CID 66966164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).