benzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate

C26H24N4O3 — CID 142651575

IUPACbenzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate
SMILESO=C(NCCC=CNc1cccc(-c2n[nH]c(=O)c3ccccc23)c1)OCc1ccccc1
InChIInChI=1S/C26H24N4O3/c31-25-23-14-5-4-13-22(23)24(29-30-25)20-11-8-12-21(17-20)27-15-6-7-16-28-26(32)33-18-19-9-2-1-3-10-19/h1-6,8-15,17,27H,7,16,18H2,(H,28,32)(H,30,31)
InChIKeyYXJGONVATMDJLM-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.83
Rot. Bonds8

About benzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate

benzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate (PubChem CID 142651575) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is benzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate
PubChem CID142651575
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Namebenzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate
SMILESO=C(NCCC=CNc1cccc(-c2n[nH]c(=O)c3ccccc23)c1)OCc1ccccc1
InChIInChI=1S/C26H24N4O3/c31-25-23-14-5-4-13-22(23)24(29-30-25)20-11-8-12-21(17-20)27-15-6-7-16-28-26(32)33-18-19-9-2-1-3-10-19/h1-6,8-15,17,27H,7,16,18H2,(H,28,32)(H,30,31)
InChIKeyYXJGONVATMDJLM-UHFFFAOYSA-N
XLogP4.83
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.83
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

benzyl N-[[2-[[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]cyclopropyl]methyl]carbamate
CID 23449753
benzyl N-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-3-enyl]carbamate
CID 170493786
1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea
CID 23449507
benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170494790
7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449518
benzyl N-[3-(5-carbamoyl-1H-indazol-3-yl)phenyl]carbamate
CID 11176634
2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 23449590
benzyl N-[(3-formamidophenyl)methyl]carbamate
CID 86609841
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate (CID 142651575) is benzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate is O=C(NCCC=CNc1cccc(-c2n[nH]c(=O)c3ccccc23)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate?
The InChIKey is YXJGONVATMDJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c31-25-23-14-5-4-13-22(23)24(29-30-25)20-11-8-12-21(17-20)27-15-6-7-16-28-26(32)33-18-19-9-2-1-3-10-19/h1-6,8-15,17,27H,7,16,18H2,(H,28,32)(H,30,31).
What are the key properties of benzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate?
benzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate has a molecular weight of 440.50 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-(4-oxo-3H-phthalazin-1-yl)anilino]but-3-enyl]carbamate is sourced from PubChem (CID 142651575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).