2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide

C18H20ClN3O3 — CID 66965532

IUPAC2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
SMILESO=C(COCCCl)Nc1cccc(-c2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C18H20ClN3O3/c19-8-9-25-11-16(23)20-13-5-3-4-12(10-13)17-14-6-1-2-7-15(14)18(24)22-21-17/h3-5,10H,1-2,6-9,11H2,(H,20,23)(H,22,24)
InChIKeyLJBXYGUUISVGFI-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.51
Rot. Bonds6

About 2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide

2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide (PubChem CID 66965532) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
PubChem CID66965532
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
SMILESO=C(COCCCl)Nc1cccc(-c2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C18H20ClN3O3/c19-8-9-25-11-16(23)20-13-5-3-4-12(10-13)17-14-6-1-2-7-15(14)18(24)22-21-17/h3-5,10H,1-2,6-9,11H2,(H,20,23)(H,22,24)
InChIKeyLJBXYGUUISVGFI-UHFFFAOYSA-N
XLogP2.51
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
CID 10214778
4-hydroxy-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]butanamide
CID 10193372
2-(cyclobutylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
CID 10236998
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide
CID 10150883
3-morpholin-4-yl-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]propanamide
CID 66965535
methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide
CID 87217859
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride
CID 87217834
5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid
CID 87217734
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-2-propoxyacetamide
CID 142008536
N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
CID 59825247
N-[3-[3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]phenyl]phenyl]acetamide
CID 69090702
8-[3-(ethylamino)phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 59751897

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide (CID 66965532) is 2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide is O=C(COCCCl)Nc1cccc(-c2n[nH]c(=O)c3c2CCCC3)c1.
What is the InChIKey of 2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide?
The InChIKey is LJBXYGUUISVGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c19-8-9-25-11-16(23)20-13-5-3-4-12(10-13)17-14-6-1-2-7-15(14)18(24)22-21-17/h3-5,10H,1-2,6-9,11H2,(H,20,23)(H,22,24).
What are the key properties of 2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide?
2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide has a molecular weight of 361.83 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 66965532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).