N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide

C13H14N4O4 — CID 103767680

IUPACN-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESNC(=O)COCCNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H14N4O4/c14-10(18)7-21-6-5-15-13(20)11-8-3-1-2-4-9(8)12(19)17-16-11/h1-4H,5-7H2,(H2,14,18)(H,15,20)(H,17,19)
InChIKeyAAAWOSUTEMGPRU-UHFFFAOYSA-N
MW290.28 g/mol
LogP-0.85
Rot. Bonds6

About N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 103767680) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID103767680
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESNC(=O)COCCNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H14N4O4/c14-10(18)7-21-6-5-15-13(20)11-8-3-1-2-4-9(8)12(19)17-16-11/h1-4H,5-7H2,(H2,14,18)(H,15,20)(H,17,19)
InChIKeyAAAWOSUTEMGPRU-UHFFFAOYSA-N
XLogP-0.85
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.85
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

4-(5-Morpholin-4-yl-pentyl)-2H-phthalazin-1-one
CID 44403402
4-(4-Morpholin-4-yl-butyl)-2H-phthalazin-1-one
CID 44403404
[2-(cyclohexylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530763
3-methyl-N-(2-morpholin-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 971523
N-morpholin-4-yl-3-(1-oxo-4-phenylphthalazin-2-yl)propanamide
CID 1297595
3-methyl-4-oxo-N-(oxolan-2-ylmethyl)phthalazine-1-carboxamide
CID 2957695
N-isopropyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 3237634
N,N-diethyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide
CID 755092
4-oxo-N-propyl-3H-phthalazine-1-carboxamide
CID 2110254
[2-Oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2399215
3,4-Dihydro-N-(1-methylpropyl)-4-oxo-1-phthalazinecarboxamide
CID 2998476
N-butyl-N-ethyl-4-oxo-3H-phthalazine-1-carboxamide
CID 5220186

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 103767680) is N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide is NC(=O)COCCNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is AAAWOSUTEMGPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c14-10(18)7-21-6-5-15-13(20)11-8-3-1-2-4-9(8)12(19)17-16-11/h1-4H,5-7H2,(H2,14,18)(H,15,20)(H,17,19).
What are the key properties of N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 290.28 g/mol, XLogP of -0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethoxy)ethyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 103767680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).