4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one

C21H30N4O2 — CID 119592753

IUPAC4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one
SMILESCCCCCn1nc(C(=O)N2CCCC(C(C)N)C2)c2ccccc2c1=O
InChIInChI=1S/C21H30N4O2/c1-3-4-7-13-25-20(26)18-11-6-5-10-17(18)19(23-25)21(27)24-12-8-9-16(14-24)15(2)22/h5-6,10-11,15-16H,3-4,7-9,12-14,22H2,1-2H3
InChIKeyQIVJRTSVLYTWON-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.79
Rot. Bonds6

About 4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one

4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one (PubChem CID 119592753) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one.

Molecular Properties

Compound Name4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one
PubChem CID119592753
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one
SMILESCCCCCn1nc(C(=O)N2CCCC(C(C)N)C2)c2ccccc2c1=O
InChIInChI=1S/C21H30N4O2/c1-3-4-7-13-25-20(26)18-11-6-5-10-17(18)19(23-25)21(27)24-12-8-9-16(14-24)15(2)22/h5-6,10-11,15-16H,3-4,7-9,12-14,22H2,1-2H3
InChIKeyQIVJRTSVLYTWON-UHFFFAOYSA-N
XLogP2.79
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3R)-3-methylpiperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 2108113
4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 17420770
4-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 95582769
4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one
CID 47017728
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide
CID 55478167
4-[3-(methylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 119492763
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride
CID 120656192
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride
CID 120810332
N'-[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55683318
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 9294544
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one?
The IUPAC name of 4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one (CID 119592753) is 4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one.
What is the SMILES notation for 4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one?
The canonical SMILES for 4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one is CCCCCn1nc(C(=O)N2CCCC(C(C)N)C2)c2ccccc2c1=O.
What is the InChIKey of 4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one?
The InChIKey is QIVJRTSVLYTWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-3-4-7-13-25-20(26)18-11-6-5-10-17(18)19(23-25)21(27)24-12-8-9-16(14-24)15(2)22/h5-6,10-11,15-16H,3-4,7-9,12-14,22H2,1-2H3.
What are the key properties of 4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one?
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one has a molecular weight of 370.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one is sourced from PubChem (CID 119592753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).