N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide

C21H22N4O2 — CID 91248532

IUPACN-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide
SMILESO=C(CC=Cc1ccccc1)NCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O2/c26-19(13-6-10-16-8-2-1-3-9-16)22-14-7-15-23-20-17-11-4-5-12-18(17)21(27)25-24-20/h1-6,8-12H,7,13-15H2,(H,22,26)(H,23,24)(H,25,27)
InChIKeyACPIEUDXDWJLEC-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.94
Rot. Bonds8

About N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide

N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide (PubChem CID 91248532) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide
PubChem CID91248532
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide
SMILESO=C(CC=Cc1ccccc1)NCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O2/c26-19(13-6-10-16-8-2-1-3-9-16)22-14-7-15-23-20-17-11-4-5-12-18(17)21(27)25-24-20/h1-6,8-12H,7,13-15H2,(H,22,26)(H,23,24)(H,25,27)
InChIKeyACPIEUDXDWJLEC-UHFFFAOYSA-N
XLogP2.94
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-2-phenylsulfanylacetamide
CID 20819446
phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597
5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide
CID 20819233
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide
CID 20819471
4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid
CID 20819178
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide
CID 20819526
4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one
CID 22343074
N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-3-(3-pyridin-2-yl-2,5-dihydro-1,2,4-oxadiazol-5-yl)propanamide
CID 20819549
2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide
CID 20818805
1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
CID 20818795
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea
CID 20818984
2-[(4-oxo-3H-phthalazin-1-yl)amino]acetic acid
CID 119085133

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide?
The IUPAC name of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide (CID 91248532) is N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide.
What is the SMILES notation for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide?
The canonical SMILES for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide is O=C(CC=Cc1ccccc1)NCCCNc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide?
The InChIKey is ACPIEUDXDWJLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-19(13-6-10-16-8-2-1-3-9-16)22-14-7-15-23-20-17-11-4-5-12-18(17)21(27)25-24-20/h1-6,8-12H,7,13-15H2,(H,22,26)(H,23,24)(H,25,27).
What are the key properties of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide?
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide has a molecular weight of 362.43 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide is sourced from PubChem (CID 91248532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).