1-butyl-3-(1-ethynylcyclohexyl)urea

C13H22N2O — CID 3806371

IUPAC1-butyl-3-(1-ethynylcyclohexyl)urea
SMILESC#CC1(NC(=O)NCCCC)CCCCC1
InChIInChI=1S/C13H22N2O/c1-3-5-11-14-12(16)15-13(4-2)9-7-6-8-10-13/h2H,3,5-11H2,1H3,(H2,14,15,16)
InChIKeyPCVCKCGYVOPSFK-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.42
Rot. Bonds4

About 1-butyl-3-(1-ethynylcyclohexyl)urea

1-butyl-3-(1-ethynylcyclohexyl)urea (PubChem CID 3806371) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-butyl-3-(1-ethynylcyclohexyl)urea.

Molecular Properties

Compound Name1-butyl-3-(1-ethynylcyclohexyl)urea
PubChem CID3806371
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-butyl-3-(1-ethynylcyclohexyl)urea
SMILESC#CC1(NC(=O)NCCCC)CCCCC1
InChIInChI=1S/C13H22N2O/c1-3-5-11-14-12(16)15-13(4-2)9-7-6-8-10-13/h2H,3,5-11H2,1H3,(H2,14,15,16)
InChIKeyPCVCKCGYVOPSFK-UHFFFAOYSA-N
XLogP2.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-ethynylcyclohexyl)urea?
The IUPAC name of 1-butyl-3-(1-ethynylcyclohexyl)urea (CID 3806371) is 1-butyl-3-(1-ethynylcyclohexyl)urea.
What is the SMILES notation for 1-butyl-3-(1-ethynylcyclohexyl)urea?
The canonical SMILES for 1-butyl-3-(1-ethynylcyclohexyl)urea is C#CC1(NC(=O)NCCCC)CCCCC1.
What is the InChIKey of 1-butyl-3-(1-ethynylcyclohexyl)urea?
The InChIKey is PCVCKCGYVOPSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-5-11-14-12(16)15-13(4-2)9-7-6-8-10-13/h2H,3,5-11H2,1H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-(1-ethynylcyclohexyl)urea?
1-butyl-3-(1-ethynylcyclohexyl)urea has a molecular weight of 222.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-ethynylcyclohexyl)urea is sourced from PubChem (CID 3806371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).