tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate

C21H23N3O3 — CID 157040156

IUPACtert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H23N3O3/c1-21(2,3)27-20(26)24(4)15-11-9-14(10-12-15)13-18-16-7-5-6-8-17(16)19(25)23-22-18/h5-12H,13H2,1-4H3,(H,23,25)
InChIKeyPTZBUFGXINVWNH-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate

tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate (PubChem CID 157040156) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
PubChem CID157040156
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nametert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H23N3O3/c1-21(2,3)27-20(26)24(4)15-11-9-14(10-12-15)13-18-16-7-5-6-8-17(16)19(25)23-22-18/h5-12H,13H2,1-4H3,(H,23,25)
InChIKeyPTZBUFGXINVWNH-UHFFFAOYSA-N
XLogP3.89
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate
CID 163859841
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate
CID 167430137
2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]acetic acid
CID 10730397
methyl 2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methylpropanoate
CID 59856548
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
tert-butyl 2-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanoate
CID 134914638
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 40609430
N-[2-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]acetamide
CID 122191897
tert-butyl 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate;ethane;(3Z)-hexa-1,3,5-triene
CID 145396312
4-[(N-methylanilino)methyl]-2H-phthalazin-1-one
CID 1482312
2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid
CID 89485002

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate (CID 157040156) is tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate is CN(C(=O)OC(C)(C)C)c1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate?
The InChIKey is PTZBUFGXINVWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-21(2,3)27-20(26)24(4)15-11-9-14(10-12-15)13-18-16-7-5-6-8-17(16)19(25)23-22-18/h5-12H,13H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate?
tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate has a molecular weight of 365.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 157040156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).