1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea

C12H22N2O — CID 97027505

IUPAC1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)NC[C@H](CC)CCCC
InChIInChI=1S/C12H22N2O/c1-4-7-8-11(6-3)10-14-12(15)13-9-5-2/h2,11H,4,6-10H2,1,3H3,(H2,13,14,15)/t11-/m1/s1
InChIKeyKKNCZYVVYBFTNH-LLVKDONJSA-N
MW210.32 g/mol
LogP2.14
Rot. Bonds7

About 1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea

1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea (PubChem CID 97027505) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea
PubChem CID97027505
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)NC[C@H](CC)CCCC
InChIInChI=1S/C12H22N2O/c1-4-7-8-11(6-3)10-14-12(15)13-9-5-2/h2,11H,4,6-10H2,1,3H3,(H2,13,14,15)/t11-/m1/s1
InChIKeyKKNCZYVVYBFTNH-LLVKDONJSA-N
XLogP2.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid
CID 107817398
1-(2-ethylhexyl)-3-propan-2-ylurea
CID 78858171
2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid
CID 65217556
2-[[2-(2-ethylhexylcarbamoylamino)acetyl]amino]acetic acid
CID 107817392
3-(2-ethylhexylcarbamoylamino)-2-methoxypropanoic acid
CID 106110667
3-(2-ethylhexylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 107817453
2-bromo-N-(2-ethylhexyl)butanamide
CID 62854370
2-bromo-N-(2-ethylhexyl)propanamide
CID 82109337
1-butyl-3-prop-2-ynylurea
CID 14344956
1-[(2R)-2-ethylhexyl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 94870934
2-[(2-ethylhexylcarbamoylamino)methyl]-4-methylpentanoic acid
CID 107817347
N-(2-ethylhexyl)acetamide;fluoromethane
CID 145149425

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea?
The IUPAC name of 1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea (CID 97027505) is 1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea?
The canonical SMILES for 1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea is C#CCNC(=O)NC[C@H](CC)CCCC.
What is the InChIKey of 1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea?
The InChIKey is KKNCZYVVYBFTNH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-7-8-11(6-3)10-14-12(15)13-9-5-2/h2,11H,4,6-10H2,1,3H3,(H2,13,14,15)/t11-/m1/s1.
What are the key properties of 1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea?
1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea has a molecular weight of 210.32 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea is sourced from PubChem (CID 97027505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).