1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea

C16H27N3O3 — CID 42954143

IUPAC1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea
SMILESCCCCC(CC)CNC(=O)NNC(=O)c1cc(C)oc1C
InChIInChI=1S/C16H27N3O3/c1-5-7-8-13(6-2)10-17-16(21)19-18-15(20)14-9-11(3)22-12(14)4/h9,13H,5-8,10H2,1-4H3,(H,18,20)(H2,17,19,21)
InChIKeyZPGOLGPPIMSTPZ-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.06
Rot. Bonds7

About 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea

1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea (PubChem CID 42954143) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea.

Molecular Properties

Compound Name1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea
PubChem CID42954143
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea
SMILESCCCCC(CC)CNC(=O)NNC(=O)c1cc(C)oc1C
InChIInChI=1S/C16H27N3O3/c1-5-7-8-13(6-2)10-17-16(21)19-18-15(20)14-9-11(3)22-12(14)4/h9,13H,5-8,10H2,1-4H3,(H,18,20)(H2,17,19,21)
InChIKeyZPGOLGPPIMSTPZ-UHFFFAOYSA-N
XLogP3.06
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-ethylhexyl]-2-methylfuran-3-carboxamide
CID 40537880
N-[2-(2-chloroethyl)pentyl]-2,5-dimethylfuran-3-carboxamide
CID 114145694
N'-(4-butoxy-3-methoxybenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 26784336
2-bromo-N-(2-ethylhexyl)-5-methylbenzamide
CID 81109580
N-(2-ethylhexyl)-2-hydroxybenzamide
CID 66524068
5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107816717
N'-(4-bromobenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 2715709
1-N,5-N-didodecyl-2-N,4-N-bis(2-ethylhexyl)benzene-1,2,4,5-tetracarboxamide
CID 122598400
2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide
CID 146329871
N-[(2S)-2-ethylhexyl]-2-iodo-4-methylbenzamide
CID 100527557
N'-benzoyl-2,5-dimethylfuran-3-carbohydrazide
CID 4808565
2-bromo-N-[(2S)-2-ethylhexyl]benzamide
CID 2287218

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea?
The IUPAC name of 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea (CID 42954143) is 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea.
What is the SMILES notation for 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea?
The canonical SMILES for 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea is CCCCC(CC)CNC(=O)NNC(=O)c1cc(C)oc1C.
What is the InChIKey of 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea?
The InChIKey is ZPGOLGPPIMSTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-5-7-8-13(6-2)10-17-16(21)19-18-15(20)14-9-11(3)22-12(14)4/h9,13H,5-8,10H2,1-4H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea?
1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea has a molecular weight of 309.41 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea is sourced from PubChem (CID 42954143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).