N-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide

C18H29BrN4O2 — CID 66966347

IUPACN-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide
SMILESBr.O=C(Cc1n[nH]c(=O)c2c1CCCC2)NCCNC1CCCCC1
InChIInChI=1S/C18H28N4O2.BrH/c23-17(20-11-10-19-13-6-2-1-3-7-13)12-16-14-8-4-5-9-15(14)18(24)22-21-16;/h13,19H,1-12H2,(H,20,23)(H,22,24);1H
InChIKeyFVAYOXAYIPBZBS-UHFFFAOYSA-N
MW413.36 g/mol
LogP1.81
Rot. Bonds6

About N-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide

N-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide (PubChem CID 66966347) has the molecular formula C18H29BrN4O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide
PubChem CID66966347
Molecular FormulaC18H29BrN4O2
Molecular Weight413.36 g/mol
Exact Mass412.15
IUPAC NameN-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide
SMILESBr.O=C(Cc1n[nH]c(=O)c2c1CCCC2)NCCNC1CCCCC1
InChIInChI=1S/C18H28N4O2.BrH/c23-17(20-11-10-19-13-6-2-1-3-7-13)12-16-14-8-4-5-9-15(14)18(24)22-21-16;/h13,19H,1-12H2,(H,20,23)(H,22,24);1H
InChIKeyFVAYOXAYIPBZBS-UHFFFAOYSA-N
XLogP1.81
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide?
The IUPAC name of N-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide (CID 66966347) is N-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide.
What is the SMILES notation for N-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide?
The canonical SMILES for N-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide is Br.O=C(Cc1n[nH]c(=O)c2c1CCCC2)NCCNC1CCCCC1.
What is the InChIKey of N-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide?
The InChIKey is FVAYOXAYIPBZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.BrH/c23-17(20-11-10-19-13-6-2-1-3-7-13)12-16-14-8-4-5-9-15(14)18(24)22-21-16;/h13,19H,1-12H2,(H,20,23)(H,22,24);1H.
What are the key properties of N-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide?
N-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide has a molecular weight of 413.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)ethyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide;hydrobromide is sourced from PubChem (CID 66966347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).