[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid

C20H22N4O5 — CID 67447475

IUPAC[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid
SMILESCN(C)CCNC(=O)c1ccc2oc(=O)n(Cc3cccc(NC(=O)O)c3)c2c1
InChIInChI=1S/C20H22N4O5/c1-23(2)9-8-21-18(25)14-6-7-17-16(11-14)24(20(28)29-17)12-13-4-3-5-15(10-13)22-19(26)27/h3-7,10-11,22H,8-9,12H2,1-2H3,(H,21,25)(H,26,27)
InChIKeySOJFFDLKSWRHRA-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.02
Rot. Bonds7

About [3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid

[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid (PubChem CID 67447475) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is [3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid
PubChem CID67447475
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid
SMILESCN(C)CCNC(=O)c1ccc2oc(=O)n(Cc3cccc(NC(=O)O)c3)c2c1
InChIInChI=1S/C20H22N4O5/c1-23(2)9-8-21-18(25)14-6-7-17-16(11-14)24(20(28)29-17)12-13-4-3-5-15(10-13)22-19(26)27/h3-7,10-11,22H,8-9,12H2,1-2H3,(H,21,25)(H,26,27)
InChIKeySOJFFDLKSWRHRA-UHFFFAOYSA-N
XLogP2.02
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid with MolForge

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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
ethyl N-[3-[[6-[3-(dimethylamino)propylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
CID 25124754
[3-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-ethylcarbamic acid
CID 67448183
N-(3-acetylphenyl)-3-benzyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067051
3-benzyl-N-(2-methoxyethyl)-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067053
3-benzyl-N-(3,5-dimethylphenyl)-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067050
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-N-propyl-1,3-benzoxazole-5-carboxamide;hydrochloride
CID 67444864
3-benzyl-2-oxo-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 53067044
N-(3-acetylphenyl)-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067106
3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067029
3-[(4-methylphenyl)methyl]-2-oxo-N-prop-2-enyl-1,3-benzoxazole-5-carboxamide
CID 53067252
3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
CID 25128075

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid?
The IUPAC name of [3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid (CID 67447475) is [3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid?
The canonical SMILES for [3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid is CN(C)CCNC(=O)c1ccc2oc(=O)n(Cc3cccc(NC(=O)O)c3)c2c1.
What is the InChIKey of [3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid?
The InChIKey is SOJFFDLKSWRHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-23(2)9-8-21-18(25)14-6-7-17-16(11-14)24(20(28)29-17)12-13-4-3-5-15(10-13)22-19(26)27/h3-7,10-11,22H,8-9,12H2,1-2H3,(H,21,25)(H,26,27).
What are the key properties of [3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid?
[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid has a molecular weight of 398.42 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamic acid is sourced from PubChem (CID 67447475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).