1-(2-ethylhexyl)-3-propan-2-ylurea

C12H26N2O — CID 78858171

IUPAC1-(2-ethylhexyl)-3-propan-2-ylurea
SMILESCCCCC(CC)CNC(=O)NC(C)C
InChIInChI=1S/C12H26N2O/c1-5-7-8-11(6-2)9-13-12(15)14-10(3)4/h10-11H,5-9H2,1-4H3,(H2,13,14,15)
InChIKeyIAKDBGSVLWFVAO-UHFFFAOYSA-N
MW214.35 g/mol
LogP2.91
Rot. Bonds7

About 1-(2-ethylhexyl)-3-propan-2-ylurea

1-(2-ethylhexyl)-3-propan-2-ylurea (PubChem CID 78858171) has the molecular formula C12H26N2O and a molecular weight of 214.35 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-propan-2-ylurea
PubChem CID78858171
Molecular FormulaC12H26N2O
Molecular Weight214.35 g/mol
Exact Mass214.20
IUPAC Name1-(2-ethylhexyl)-3-propan-2-ylurea
SMILESCCCCC(CC)CNC(=O)NC(C)C
InChIInChI=1S/C12H26N2O/c1-5-7-8-11(6-2)9-13-12(15)14-10(3)4/h10-11H,5-9H2,1-4H3,(H2,13,14,15)
InChIKeyIAKDBGSVLWFVAO-UHFFFAOYSA-N
XLogP2.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-ethylbutyl)-3-propan-2-ylurea
CID 84528098
1-[(2R)-2-ethylhexyl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 94870934
3-(2-ethylhexylcarbamoylamino)pentanoic acid
CID 114004348
(2R)-2-(2-ethylhexylcarbamoylamino)pentanoic acid
CID 107817439
3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid
CID 107817398
1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea
CID 97027505
2-bromo-N-(2-ethylhexyl)propanamide
CID 82109337
(2S)-2-acetamido-N-(2-ethylhexyl)propanamide
CID 156690182
2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid
CID 107817347
(2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 107817476
N-(2-ethylhexyl)acetamide;fluoromethane
CID 145149425
1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea
CID 132542746

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-propan-2-ylurea?
The IUPAC name of 1-(2-ethylhexyl)-3-propan-2-ylurea (CID 78858171) is 1-(2-ethylhexyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(2-ethylhexyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(2-ethylhexyl)-3-propan-2-ylurea is CCCCC(CC)CNC(=O)NC(C)C.
What is the InChIKey of 1-(2-ethylhexyl)-3-propan-2-ylurea?
The InChIKey is IAKDBGSVLWFVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O/c1-5-7-8-11(6-2)9-13-12(15)14-10(3)4/h10-11H,5-9H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-(2-ethylhexyl)-3-propan-2-ylurea?
1-(2-ethylhexyl)-3-propan-2-ylurea has a molecular weight of 214.35 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-propan-2-ylurea is sourced from PubChem (CID 78858171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).