4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one

C26H31N3O2 — CID 24567052

IUPAC4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one
SMILESCCCn1nc(C(=O)N2CCC(CCc3ccc(C)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C26H31N3O2/c1-3-16-29-25(30)23-7-5-4-6-22(23)24(27-29)26(31)28-17-14-21(15-18-28)13-12-20-10-8-19(2)9-11-20/h4-11,21H,3,12-18H2,1-2H3
InChIKeyGBCPBCOYDYSLHP-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.60
Rot. Bonds6

About 4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one

4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one (PubChem CID 24567052) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one
PubChem CID24567052
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one
SMILESCCCn1nc(C(=O)N2CCC(CCc3ccc(C)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C26H31N3O2/c1-3-16-29-25(30)23-7-5-4-6-22(23)24(27-29)26(31)28-17-14-21(15-18-28)13-12-20-10-8-19(2)9-11-20/h4-11,21H,3,12-18H2,1-2H3
InChIKeyGBCPBCOYDYSLHP-UHFFFAOYSA-N
XLogP4.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylpyridazin-3-one
CID 55466009
4-[(3R)-3-methylpiperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 2108113
4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-propylphthalazin-1-one
CID 35366950
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-propylphthalazin-1-one
CID 2594981
4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 17420770
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
4-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 95582769
N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide
CID 55478167
2-ethyl-4-(4-methoxypiperidine-1-carbonyl)phthalazin-1-one
CID 56810543
N-tert-butyl-2-[4-(4-oxo-3-propylphthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 31638966
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-propylphthalazin-1-one
CID 26008732
4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one?
The IUPAC name of 4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one (CID 24567052) is 4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one.
What is the SMILES notation for 4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one?
The canonical SMILES for 4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one is CCCn1nc(C(=O)N2CCC(CCc3ccc(C)cc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one?
The InChIKey is GBCPBCOYDYSLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-3-16-29-25(30)23-7-5-4-6-22(23)24(27-29)26(31)28-17-14-21(15-18-28)13-12-20-10-8-19(2)9-11-20/h4-11,21H,3,12-18H2,1-2H3.
What are the key properties of 4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one?
4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one has a molecular weight of 417.55 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2-propylphthalazin-1-one is sourced from PubChem (CID 24567052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).