5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride

C24H31ClN4O2 — CID 23449597

IUPAC5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
SMILESCC(C)CN(C)CCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.Cl
InChIInChI=1S/C24H30N4O2.ClH/c1-17(2)16-28(3)14-7-6-13-22(29)25-19-10-8-9-18(15-19)23-20-11-4-5-12-21(20)24(30)27-26-23;/h4-5,8-12,15,17H,6-7,13-14,16H2,1-3H3,(H,25,29)(H,27,30);1H
InChIKeyYTPGEAGPJRPCJV-UHFFFAOYSA-N
MW442.99 g/mol
LogP4.71
Rot. Bonds9

About 5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride

5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride (PubChem CID 23449597) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
PubChem CID23449597
Molecular FormulaC24H31ClN4O2
Molecular Weight442.99 g/mol
Exact Mass442.21
IUPAC Name5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
SMILESCC(C)CN(C)CCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.Cl
InChIInChI=1S/C24H30N4O2.ClH/c1-17(2)16-28(3)14-7-6-13-22(29)25-19-10-8-9-18(15-19)23-20-11-4-5-12-21(20)24(30)27-26-23;/h4-5,8-12,15,17H,6-7,13-14,16H2,1-3H3,(H,25,29)(H,27,30);1H
InChIKeyYTPGEAGPJRPCJV-UHFFFAOYSA-N
XLogP4.71
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.71
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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Related Compounds

5-[ethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449430
5-[2-methoxyethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449543
4-(dimethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449483
7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449518
5-(tert-butylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449435
5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449725
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide
CID 23449742
5-(furan-2-ylmethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide
CID 23449499
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-2-propoxyacetamide
CID 142008536
5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449738
5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid
CID 87217734

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
The IUPAC name of 5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride (CID 23449597) is 5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride.
What is the SMILES notation for 5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
The canonical SMILES for 5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride is CC(C)CN(C)CCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.Cl.
What is the InChIKey of 5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
The InChIKey is YTPGEAGPJRPCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2.ClH/c1-17(2)16-28(3)14-7-6-13-22(29)25-19-10-8-9-18(15-19)23-20-11-4-5-12-21(20)24(30)27-26-23;/h4-5,8-12,15,17H,6-7,13-14,16H2,1-3H3,(H,25,29)(H,27,30);1H.
What are the key properties of 5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride has a molecular weight of 442.99 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride is sourced from PubChem (CID 23449597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).