N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide

C23H33N3O4 — CID 110202256

IUPACN-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide
SMILESO=C1CC(c2ccccc2)N(C(=O)CNC(=O)C2CCOCC2)CCCCCCN1
InChIInChI=1S/C23H33N3O4/c27-21-16-20(18-8-4-3-5-9-18)26(13-7-2-1-6-12-24-21)22(28)17-25-23(29)19-10-14-30-15-11-19/h3-5,8-9,19-20H,1-2,6-7,10-17H2,(H,24,27)(H,25,29)
InChIKeyDZCHOQOWUAEBQB-UHFFFAOYSA-N
MW415.53 g/mol
LogP2.18
Rot. Bonds4

About N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide

N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide (PubChem CID 110202256) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide
PubChem CID110202256
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC NameN-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide
SMILESO=C1CC(c2ccccc2)N(C(=O)CNC(=O)C2CCOCC2)CCCCCCN1
InChIInChI=1S/C23H33N3O4/c27-21-16-20(18-8-4-3-5-9-18)26(13-7-2-1-6-12-24-21)22(28)17-25-23(29)19-10-14-30-15-11-19/h3-5,8-9,19-20H,1-2,6-7,10-17H2,(H,24,27)(H,25,29)
InChIKeyDZCHOQOWUAEBQB-UHFFFAOYSA-N
XLogP2.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide (CID 110202256) is N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide is O=C1CC(c2ccccc2)N(C(=O)CNC(=O)C2CCOCC2)CCCCCCN1.
What is the InChIKey of N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide?
The InChIKey is DZCHOQOWUAEBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c27-21-16-20(18-8-4-3-5-9-18)26(13-7-2-1-6-12-24-21)22(28)17-25-23(29)19-10-14-30-15-11-19/h3-5,8-9,19-20H,1-2,6-7,10-17H2,(H,24,27)(H,25,29).
What are the key properties of N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide?
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide has a molecular weight of 415.53 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 110202256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).