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

C24H30N4O5 — CID 25124751

IUPACethyl N-[3-[1-[5-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(C)n2c(=O)oc3ccc(C(=O)NCCCN(C)C)cc32)c1
InChIInChI=1S/C24H30N4O5/c1-5-32-23(30)26-19-9-6-8-17(14-19)16(2)28-20-15-18(10-11-21(20)33-24(28)31)22(29)25-12-7-13-27(3)4/h6,8-11,14-16H,5,7,12-13H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyIICOWCXZQQVGLH-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.45
Rot. Bonds9

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

ethyl N-[3-[1-[5-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]carbamate (PubChem CID 25124751) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl N-[3-[1-[5-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[1-[5-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]carbamate
PubChem CID25124751
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Nameethyl N-[3-[1-[5-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(C)n2c(=O)oc3ccc(C(=O)NCCCN(C)C)cc32)c1
InChIInChI=1S/C24H30N4O5/c1-5-32-23(30)26-19-9-6-8-17(14-19)16(2)28-20-15-18(10-11-21(20)33-24(28)31)22(29)25-12-7-13-27(3)4/h6,8-11,14-16H,5,7,12-13H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyIICOWCXZQQVGLH-UHFFFAOYSA-N
XLogP3.45
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.45
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-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
CID 25124754
ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
CID 25124417
ethyl N-[3-[3-[methyl(methylsulfonyl)amino]propylcarbamoyl]phenyl]carbamate
CID 46450279
[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid
CID 67447475
ethyl N-[3-(pentylcarbamoyl)phenyl]carbamate
CID 17407696
ethyl N-[3-(3-methoxypropylcarbamoyl)phenyl]carbamate
CID 29202825
1-N-[3-(dimethylamino)propyl]-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109053413
ethyl N-[3-[[3-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406722
1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
CID 109053455
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
N-[3-[1-amino-3-(dimethylamino)propyl]phenyl]-3-fluoro-4-methoxybenzamide
CID 141272113
1-N-[3-(dimethylamino)propyl]-3-N-(4-fluorophenyl)benzene-1,3-dicarboxamide
CID 109053436

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[1-[5-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[1-[5-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]carbamate (CID 25124751) is ethyl N-[3-[1-[5-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[1-[5-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[1-[5-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]carbamate is CCOC(=O)Nc1cccc(C(C)n2c(=O)oc3ccc(C(=O)NCCCN(C)C)cc32)c1.
What is the InChIKey of ethyl N-[3-[1-[5-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]carbamate?
The InChIKey is IICOWCXZQQVGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-5-32-23(30)26-19-9-6-8-17(14-19)16(2)28-20-15-18(10-11-21(20)33-24(28)31)22(29)25-12-7-13-27(3)4/h6,8-11,14-16H,5,7,12-13H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of ethyl N-[3-[1-[5-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]carbamate?
ethyl N-[3-[1-[5-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]carbamate has a molecular weight of 454.53 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[1-[5-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 25124751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).