2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one

C25H27N3O3S — CID 30002764

IUPAC2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one
SMILESCCN(Cc1ccc(OCc2cccs2)c(OC)c1)Cn1nc(C)c2ccccc2c1=O
InChIInChI=1S/C25H27N3O3S/c1-4-27(17-28-25(29)22-10-6-5-9-21(22)18(2)26-28)15-19-11-12-23(24(14-19)30-3)31-16-20-8-7-13-32-20/h5-14H,4,15-17H2,1-3H3
InChIKeyDZYNCWCDUFRZRP-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.83
Rot. Bonds9

About 2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one

2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one (PubChem CID 30002764) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one
PubChem CID30002764
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one
SMILESCCN(Cc1ccc(OCc2cccs2)c(OC)c1)Cn1nc(C)c2ccccc2c1=O
InChIInChI=1S/C25H27N3O3S/c1-4-27(17-28-25(29)22-10-6-5-9-21(22)18(2)26-28)15-19-11-12-23(24(14-19)30-3)31-16-20-8-7-13-32-20/h5-14H,4,15-17H2,1-3H3
InChIKeyDZYNCWCDUFRZRP-UHFFFAOYSA-N
XLogP4.83
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one with MolForge

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Related Compounds

4-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]benzamide
CID 17468464
N-(1,3-benzoxazol-2-ylmethyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 55409199
2-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-N-(2-methylphenyl)acetamide
CID 8744955
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 55932224
N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 55541755
3-(3,5-dimethylpyrazol-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propanamide
CID 55543953
2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]thiophene
CID 29272309
N,N,N'-triethyl-N'-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]pentanediamide
CID 56522009
4-ethoxy-N-ethyl-3-methoxy-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]benzamide
CID 27863365
N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 31339075
ethyl 6-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]carbamoyl]-2-methylpyridine-3-carboxylate
CID 55630835
N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)acetamide
CID 43055509

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one (CID 30002764) is 2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one is CCN(Cc1ccc(OCc2cccs2)c(OC)c1)Cn1nc(C)c2ccccc2c1=O.
What is the InChIKey of 2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one?
The InChIKey is DZYNCWCDUFRZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-4-27(17-28-25(29)22-10-6-5-9-21(22)18(2)26-28)15-19-11-12-23(24(14-19)30-3)31-16-20-8-7-13-32-20/h5-14H,4,15-17H2,1-3H3.
What are the key properties of 2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one?
2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one has a molecular weight of 449.58 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]methyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 30002764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).