[3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid

C22H26N4O5 — CID 67448183

IUPAC[3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cccc(Cn2c(=O)oc3cc(C(=O)NCCN(C)C)ccc32)c1
InChIInChI=1S/C22H26N4O5/c1-4-25(21(28)29)17-7-5-6-15(12-17)14-26-18-9-8-16(13-19(18)31-22(26)30)20(27)23-10-11-24(2)3/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,23,27)(H,28,29)
InChIKeyAWNNEQPCASUPNR-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.44
Rot. Bonds8

About [3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid

[3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid (PubChem CID 67448183) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is [3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid
PubChem CID67448183
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name[3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cccc(Cn2c(=O)oc3cc(C(=O)NCCN(C)C)ccc32)c1
InChIInChI=1S/C22H26N4O5/c1-4-25(21(28)29)17-7-5-6-15(12-17)14-26-18-9-8-16(13-19(18)31-22(26)30)20(27)23-10-11-24(2)3/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,23,27)(H,28,29)
InChIKeyAWNNEQPCASUPNR-UHFFFAOYSA-N
XLogP2.44
TPSA108.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid?
The IUPAC name of [3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid (CID 67448183) is [3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid.
What is the SMILES notation for [3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid?
The canonical SMILES for [3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid is CCN(C(=O)O)c1cccc(Cn2c(=O)oc3cc(C(=O)NCCN(C)C)ccc32)c1.
What is the InChIKey of [3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid?
The InChIKey is AWNNEQPCASUPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-4-25(21(28)29)17-7-5-6-15(12-17)14-26-18-9-8-16(13-19(18)31-22(26)30)20(27)23-10-11-24(2)3/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,23,27)(H,28,29).
What are the key properties of [3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid?
[3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid has a molecular weight of 426.47 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid is sourced from PubChem (CID 67448183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).