1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea

C16H24N5O5P — CID 20818795

IUPAC1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
SMILESCCOP(=O)(NC(=O)NCCCNc1n[nH]c(=O)c2ccccc12)OCC
InChIInChI=1S/C16H24N5O5P/c1-3-25-27(24,26-4-2)21-16(23)18-11-7-10-17-14-12-8-5-6-9-13(12)15(22)20-19-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,17,19)(H,20,22)(H2,18,21,23,24)
InChIKeyBJVROLAXUPREOM-UHFFFAOYSA-N
MW397.37 g/mol
LogP2.21
Rot. Bonds10

About 1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea

1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea (PubChem CID 20818795) has the molecular formula C16H24N5O5P and a molecular weight of 397.37 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
PubChem CID20818795
Molecular FormulaC16H24N5O5P
Molecular Weight397.37 g/mol
Exact Mass397.15
IUPAC Name1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
SMILESCCOP(=O)(NC(=O)NCCCNc1n[nH]c(=O)c2ccccc12)OCC
InChIInChI=1S/C16H24N5O5P/c1-3-25-27(24,26-4-2)21-16(23)18-11-7-10-17-14-12-8-5-6-9-13(12)15(22)20-19-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,17,19)(H,20,22)(H2,18,21,23,24)
InChIKeyBJVROLAXUPREOM-UHFFFAOYSA-N
XLogP2.21
TPSA134.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide
CID 20819526
2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide
CID 20818805
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea
CID 20818984
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-2-phenylsulfanylacetamide
CID 20819446
4-(3-aminopropylamino)-2H-phthalazin-1-one;ethane
CID 142215324
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide
CID 91248532
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 20818764
2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide
CID 20818829
1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818776
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide
CID 20819471
4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one
CID 22343074

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea?
The IUPAC name of 1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea (CID 20818795) is 1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea.
What is the SMILES notation for 1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea?
The canonical SMILES for 1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea is CCOP(=O)(NC(=O)NCCCNc1n[nH]c(=O)c2ccccc12)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea?
The InChIKey is BJVROLAXUPREOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O5P/c1-3-25-27(24,26-4-2)21-16(23)18-11-7-10-17-14-12-8-5-6-9-13(12)15(22)20-19-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,17,19)(H,20,22)(H2,18,21,23,24).
What are the key properties of 1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea?
1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea has a molecular weight of 397.37 g/mol, XLogP of 2.21, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea is sourced from PubChem (CID 20818795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).