N'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide

C18H25N5O4 — CID 123191277

IUPACN'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide
SMILESCCN(CCCCNC(=O)CCC(N)=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C18H25N5O4/c1-2-23(10-4-3-9-20-16(25)8-7-15(19)24)12-5-6-13-14(11-12)18(27)22-21-17(13)26/h5-6,11H,2-4,7-10H2,1H3,(H2,19,24)(H,20,25)(H,21,26)(H,22,27)
InChIKeyGMGWTTGWDNSHFP-UHFFFAOYSA-N
MW375.43 g/mol
LogP0.20
Rot. Bonds10

About N'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide

N'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide (PubChem CID 123191277) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is N'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide.

Molecular Properties

Compound NameN'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide
PubChem CID123191277
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC NameN'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide
SMILESCCN(CCCCNC(=O)CCC(N)=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C18H25N5O4/c1-2-23(10-4-3-9-20-16(25)8-7-15(19)24)12-5-6-13-14(11-12)18(27)22-21-17(13)26/h5-6,11H,2-4,7-10H2,1H3,(H2,19,24)(H,20,25)(H,21,26)(H,22,27)
InChIKeyGMGWTTGWDNSHFP-UHFFFAOYSA-N
XLogP0.20
TPSA141.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(N-ethyl-3,4-dipropylanilino)butanamide
CID 143016662
N'-dodecylbutanediamide
CID 19973702
N'-icosylbutanediamide
CID 175408923
N'-butylbutanediamide
CID 12550556
3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide
CID 167146206
3-(ethylamino)-N-[3-(N-ethylanilino)propyl]propanamide
CID 62834234
3-(N-ethylanilino)propylurea
CID 112708177
N-[3-(N-ethylanilino)propyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137279481
disodium;hydride;N'-octadecylbutanediamide
CID 175169535
2-(2,4-dioxoquinazolin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
CID 17427622
3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111390255
6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid
CID 87314574

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide?
The IUPAC name of N'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide (CID 123191277) is N'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide.
What is the SMILES notation for N'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide?
The canonical SMILES for N'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide is CCN(CCCCNC(=O)CCC(N)=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1.
What is the InChIKey of N'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide?
The InChIKey is GMGWTTGWDNSHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-2-23(10-4-3-9-20-16(25)8-7-15(19)24)12-5-6-13-14(11-12)18(27)22-21-17(13)26/h5-6,11H,2-4,7-10H2,1H3,(H2,19,24)(H,20,25)(H,21,26)(H,22,27).
What are the key properties of N'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide?
N'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide has a molecular weight of 375.43 g/mol, XLogP of 0.20, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide is sourced from PubChem (CID 123191277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).