1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea

C23H27N5O2 — CID 162514666

IUPAC1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea
SMILESO=C(Nc1ccc(CCNc2n[nH]c(=O)c3ccccc23)cc1)NC1CCCCC1
InChIInChI=1S/C23H27N5O2/c29-22-20-9-5-4-8-19(20)21(27-28-22)24-15-14-16-10-12-18(13-11-16)26-23(30)25-17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14-15H2,(H,24,27)(H,28,29)(H2,25,26,30)
InChIKeyUJSBBPJVNSFMNR-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.03
Rot. Bonds6

About 1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea

1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea (PubChem CID 162514666) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea
PubChem CID162514666
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea
SMILESO=C(Nc1ccc(CCNc2n[nH]c(=O)c3ccccc23)cc1)NC1CCCCC1
InChIInChI=1S/C23H27N5O2/c29-22-20-9-5-4-8-19(20)21(27-28-22)24-15-14-16-10-12-18(13-11-16)26-23(30)25-17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14-15H2,(H,24,27)(H,28,29)(H2,25,26,30)
InChIKeyUJSBBPJVNSFMNR-UHFFFAOYSA-N
XLogP4.03
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea (CID 162514666) is 1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea is O=C(Nc1ccc(CCNc2n[nH]c(=O)c3ccccc23)cc1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea?
The InChIKey is UJSBBPJVNSFMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c29-22-20-9-5-4-8-19(20)21(27-28-22)24-15-14-16-10-12-18(13-11-16)26-23(30)25-17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14-15H2,(H,24,27)(H,28,29)(H2,25,26,30).
What are the key properties of 1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea?
1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea has a molecular weight of 405.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]phenyl]urea is sourced from PubChem (CID 162514666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).