N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

C14H18N4O3 — CID 119406745

IUPACN-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
SMILESNCCCNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C14H18N4O3/c15-7-3-8-16-12(19)6-9-18-14(21)11-5-2-1-4-10(11)13(20)17-18/h1-2,4-5H,3,6-9,15H2,(H,16,19)(H,17,20)
InChIKeyVKDRNYGWIKKUID-UHFFFAOYSA-N
MW290.32 g/mol
LogP-0.46
Rot. Bonds6

About N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (PubChem CID 119406745) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
PubChem CID119406745
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
SMILESNCCCNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C14H18N4O3/c15-7-3-8-16-12(19)6-9-18-14(21)11-5-2-1-4-10(11)13(20)17-18/h1-2,4-5H,3,6-9,15H2,(H,16,19)(H,17,20)
InChIKeyVKDRNYGWIKKUID-UHFFFAOYSA-N
XLogP-0.46
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.46
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

2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119241592
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 55889266
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 32753667
N-(cyclopentylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 39210877
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 40716703
N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 27844708
N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide
CID 118775384
(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid
CID 119243859
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide
CID 40669798
N-(4-aminocyclohexyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide;hydrochloride
CID 119476552

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The IUPAC name of N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (CID 119406745) is N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.
What is the SMILES notation for N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The canonical SMILES for N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is NCCCNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The InChIKey is VKDRNYGWIKKUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c15-7-3-8-16-12(19)6-9-18-14(21)11-5-2-1-4-10(11)13(20)17-18/h1-2,4-5H,3,6-9,15H2,(H,16,19)(H,17,20).
What are the key properties of N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide has a molecular weight of 290.32 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is sourced from PubChem (CID 119406745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).