ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate

C22H26N4O5 — CID 25124417

IUPACethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2c(=O)oc3ccc(C(=O)NCCN(C)C)cc32)c1
InChIInChI=1S/C22H26N4O5/c1-4-30-21(28)24-17-7-5-6-15(12-17)14-26-18-13-16(8-9-19(18)31-22(26)29)20(27)23-10-11-25(2)3/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyBDZILDZOIZFYPX-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.50
Rot. Bonds8

About ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate

ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate (PubChem CID 25124417) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
PubChem CID25124417
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Nameethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2c(=O)oc3ccc(C(=O)NCCN(C)C)cc32)c1
InChIInChI=1S/C22H26N4O5/c1-4-30-21(28)24-17-7-5-6-15(12-17)14-26-18-13-16(8-9-19(18)31-22(26)29)20(27)23-10-11-25(2)3/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyBDZILDZOIZFYPX-UHFFFAOYSA-N
XLogP2.50
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate (CID 25124417) is ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cn2c(=O)oc3ccc(C(=O)NCCN(C)C)cc32)c1.
What is the InChIKey of ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate?
The InChIKey is BDZILDZOIZFYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-4-30-21(28)24-17-7-5-6-15(12-17)14-26-18-13-16(8-9-19(18)31-22(26)29)20(27)23-10-11-25(2)3/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate?
ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate has a molecular weight of 426.47 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 25124417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).