phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate

C18H18N4O3 — CID 20819597

IUPACphenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
SMILESO=C(NCCCNc1n[nH]c(=O)c2ccccc12)Oc1ccccc1
InChIInChI=1S/C18H18N4O3/c23-17-15-10-5-4-9-14(15)16(21-22-17)19-11-6-12-20-18(24)25-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,19,21)(H,20,24)(H,22,23)
InChIKeyCFFARYSMDKPFOJ-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.51
Rot. Bonds6

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

phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate (PubChem CID 20819597) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
PubChem CID20819597
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Namephenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
SMILESO=C(NCCCNc1n[nH]c(=O)c2ccccc12)Oc1ccccc1
InChIInChI=1S/C18H18N4O3/c23-17-15-10-5-4-9-14(15)16(21-22-17)19-11-6-12-20-18(24)25-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,19,21)(H,20,24)(H,22,23)
InChIKeyCFFARYSMDKPFOJ-UHFFFAOYSA-N
XLogP2.51
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-3-(4-phenoxyphenyl)propanamide
CID 20819471
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-2-phenylsulfanylacetamide
CID 20819446
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide
CID 20819526
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide
CID 91248532
1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
CID 20818795
4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one
CID 22343074
2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide
CID 20818829
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
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 20818779
2-[(4-oxo-3H-phthalazin-1-yl)amino]acetic acid
CID 119085133
4-(3-aminopropylamino)-2H-phthalazin-1-one;ethane
CID 142215324

Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate?
The IUPAC name of phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate (CID 20819597) is phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate.
What is the SMILES notation for phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate?
The canonical SMILES for phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate is O=C(NCCCNc1n[nH]c(=O)c2ccccc12)Oc1ccccc1.
What is the InChIKey of phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate?
The InChIKey is CFFARYSMDKPFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-17-15-10-5-4-9-14(15)16(21-22-17)19-11-6-12-20-18(24)25-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,19,21)(H,20,24)(H,22,23).
What are the key properties of phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate?
phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate has a molecular weight of 338.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate is sourced from PubChem (CID 20819597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).