5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride

C23H27ClN4O2 — CID 23449725

IUPAC5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
SMILESC=C(C)CNCCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.Cl
InChIInChI=1S/C23H26N4O2.ClH/c1-16(2)15-24-13-6-5-12-21(28)25-18-9-7-8-17(14-18)22-19-10-3-4-11-20(19)23(29)27-26-22;/h3-4,7-11,14,24H,1,5-6,12-13,15H2,2H3,(H,25,28)(H,27,29);1H
InChIKeyVOLVVHBLGFBKPG-UHFFFAOYSA-N
MW426.95 g/mol
LogP4.29
Rot. Bonds9

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

5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride (PubChem CID 23449725) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
PubChem CID23449725
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
SMILESC=C(C)CNCCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.Cl
InChIInChI=1S/C23H26N4O2.ClH/c1-16(2)15-24-13-6-5-12-21(28)25-18-9-7-8-17(14-18)22-19-10-3-4-11-20(19)23(29)27-26-22;/h3-4,7-11,14,24H,1,5-6,12-13,15H2,2H3,(H,25,28)(H,27,29);1H
InChIKeyVOLVVHBLGFBKPG-UHFFFAOYSA-N
XLogP4.29
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(tert-butylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449435
N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide
CID 23449488
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
5-(furan-2-ylmethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide
CID 23449499
5-[ethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449430
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449518
5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449597
5-[2-methoxyethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449543
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide
CID 23449742
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
The IUPAC name of 5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride (CID 23449725) is 5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride.
What is the SMILES notation for 5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
The canonical SMILES for 5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride is C=C(C)CNCCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.Cl.
What is the InChIKey of 5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
The InChIKey is VOLVVHBLGFBKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.ClH/c1-16(2)15-24-13-6-5-12-21(28)25-18-9-7-8-17(14-18)22-19-10-3-4-11-20(19)23(29)27-26-22;/h3-4,7-11,14,24H,1,5-6,12-13,15H2,2H3,(H,25,28)(H,27,29);1H.
What are the key properties of 5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride has a molecular weight of 426.95 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride is sourced from PubChem (CID 23449725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).