N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene

C18H18N2O3 — CID 142192293

IUPACN-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene
SMILESCCc1ccccc1.O=CNCC(=O)c1nc2ccccc2o1
InChIInChI=1S/C10H8N2O3.C8H10/c13-6-11-5-8(14)10-12-7-3-1-2-4-9(7)15-10;1-2-8-6-4-3-5-7-8/h1-4,6H,5H2,(H,11,13);3-7H,2H2,1H3
InChIKeyDPRYYEMHIZAYNM-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.01
Rot. Bonds5

About N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene

N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene (PubChem CID 142192293) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene.

Molecular Properties

Compound NameN-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene
PubChem CID142192293
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene
SMILESCCc1ccccc1.O=CNCC(=O)c1nc2ccccc2o1
InChIInChI=1S/C10H8N2O3.C8H10/c13-6-11-5-8(14)10-12-7-3-1-2-4-9(7)15-10;1-2-8-6-4-3-5-7-8/h1-4,6H,5H2,(H,11,13);3-7H,2H2,1H3
InChIKeyDPRYYEMHIZAYNM-UHFFFAOYSA-N
XLogP3.01
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane
CID 143121080
N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-fluoro-4-phenylbutanamide
CID 142191483
(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one
CID 123987728
4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
CID 173180639
1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 12701949
2-bromo-1-(6-ethyl-1,3-benzoxazol-2-yl)ethanone
CID 131325415
[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate
CID 68893003
(Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal
CID 2735197
(E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid
CID 9038605
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide
CID 173198520
N-[3-(1,3-benzoxazol-2-yl)propyl]formamide
CID 87717717

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene?
The IUPAC name of N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene (CID 142192293) is N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene.
What is the SMILES notation for N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene?
The canonical SMILES for N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene is CCc1ccccc1.O=CNCC(=O)c1nc2ccccc2o1.
What is the InChIKey of N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene?
The InChIKey is DPRYYEMHIZAYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3.C8H10/c13-6-11-5-8(14)10-12-7-3-1-2-4-9(7)15-10;1-2-8-6-4-3-5-7-8/h1-4,6H,5H2,(H,11,13);3-7H,2H2,1H3.
What are the key properties of N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene?
N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene has a molecular weight of 310.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene is sourced from PubChem (CID 142192293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).