N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C14H20N2O2 — CID 104593752

IUPACN-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(O)CNCCNC(=O)C1Cc2ccccc21
InChIInChI=1S/C14H20N2O2/c1-10(17)9-15-6-7-16-14(18)13-8-11-4-2-3-5-12(11)13/h2-5,10,13,15,17H,6-9H2,1H3,(H,16,18)
InChIKeyUWKOFHXCFXHUCY-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.41
Rot. Bonds6

About N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 104593752) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID104593752
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(O)CNCCNC(=O)C1Cc2ccccc21
InChIInChI=1S/C14H20N2O2/c1-10(17)9-15-6-7-16-14(18)13-8-11-4-2-3-5-12(11)13/h2-5,10,13,15,17H,6-9H2,1H3,(H,16,18)
InChIKeyUWKOFHXCFXHUCY-UHFFFAOYSA-N
XLogP0.41
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513
N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114296152
N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114301657
N-[2-(2-hydroxypropylamino)ethyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127313
N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396131
N-(2-amino-3-methylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397119
N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395688
N-(2-ethylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 115648847
N-(4-hydroxypentan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113376584
N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395346
N-(4-hydroxybutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106843816
N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396706

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 104593752) is N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CC(O)CNCCNC(=O)C1Cc2ccccc21.
What is the InChIKey of N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is UWKOFHXCFXHUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(17)9-15-6-7-16-14(18)13-8-11-4-2-3-5-12(11)13/h2-5,10,13,15,17H,6-9H2,1H3,(H,16,18).
What are the key properties of N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 248.33 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 104593752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).