ethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate

C23H28N4O5 — CID 25124754

IUPACethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2c(=O)oc3cc(C(=O)NCCCN(C)C)ccc32)c1
InChIInChI=1S/C23H28N4O5/c1-4-31-22(29)25-18-8-5-7-16(13-18)15-27-19-10-9-17(14-20(19)32-23(27)30)21(28)24-11-6-12-26(2)3/h5,7-10,13-14H,4,6,11-12,15H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyKJBDZQQVYPAMDU-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.89
Rot. Bonds9

About ethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate

ethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate (PubChem CID 25124754) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
PubChem CID25124754
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Nameethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cn2c(=O)oc3cc(C(=O)NCCCN(C)C)ccc32)c1
InChIInChI=1S/C23H28N4O5/c1-4-31-22(29)25-18-8-5-7-16(13-18)15-27-19-10-9-17(14-20(19)32-23(27)30)21(28)24-11-6-12-26(2)3/h5,7-10,13-14H,4,6,11-12,15H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyKJBDZQQVYPAMDU-UHFFFAOYSA-N
XLogP2.89
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
CID 25124417
[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid
CID 67447475
ethyl N-[3-[1-[5-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]carbamate
CID 25124751
[3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid
CID 67448183
3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate
CID 25123771
ethyl N-[3-[[3-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406722
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride
CID 67444864
ethyl N-[3-[3-[methyl(methylsulfonyl)amino]propylcarbamoyl]phenyl]carbamate
CID 46450279
ethyl N-[3-(pentylcarbamoyl)phenyl]carbamate
CID 17407696
3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
CID 25128075
ethyl N-[3-[[3-[4-(4-hydroxybutylcarbamoyl)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406774
ethyl N-[3-(3-methoxypropylcarbamoyl)phenyl]carbamate
CID 29202825

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate (CID 25124754) is ethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cn2c(=O)oc3cc(C(=O)NCCCN(C)C)ccc32)c1.
What is the InChIKey of ethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate?
The InChIKey is KJBDZQQVYPAMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-4-31-22(29)25-18-8-5-7-16(13-18)15-27-19-10-9-17(14-20(19)32-23(27)30)21(28)24-11-6-12-26(2)3/h5,7-10,13-14H,4,6,11-12,15H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of ethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate?
ethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate has a molecular weight of 440.50 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 25124754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).