1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea

C11H19ClN2O — CID 81428966

IUPAC1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea
SMILESO=C(NC/C=C/CCl)NC1CCCCC1
InChIInChI=1S/C11H19ClN2O/c12-8-4-5-9-13-11(15)14-10-6-2-1-3-7-10/h4-5,10H,1-3,6-9H2,(H2,13,14,15)/b5-4+
InChIKeyBIMLEOLXSVNTHO-SNAWJCMRSA-N
MW230.74 g/mol
LogP2.41
Rot. Bonds4

About 1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea

1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea (PubChem CID 81428966) has the molecular formula C11H19ClN2O and a molecular weight of 230.74 g/mol. Its IUPAC name is 1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea
PubChem CID81428966
Molecular FormulaC11H19ClN2O
Molecular Weight230.74 g/mol
Exact Mass230.12
IUPAC Name1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea
SMILESO=C(NC/C=C/CCl)NC1CCCCC1
InChIInChI=1S/C11H19ClN2O/c12-8-4-5-9-13-11(15)14-10-6-2-1-3-7-10/h4-5,10H,1-3,6-9H2,(H2,13,14,15)/b5-4+
InChIKeyBIMLEOLXSVNTHO-SNAWJCMRSA-N
XLogP2.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.74
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-(2-oxoethyl)urea
CID 117235815
2-chloro-N-(cyclooctylcarbamoyl)acetamide
CID 43146080
2-chloro-N-(cyclohexylcarbamoyl)acetamide
CID 2424051
2-chloro-N-cyclododecylacetamide
CID 4285747
N-cyclohexyl-2-(cyclopentylcarbamoylamino)acetamide
CID 84516190
1-cyclododecyl-3-(cyclohexylmethyl)urea
CID 108902864
3-[[(E)-4-chlorobut-2-enyl]amino]-N-cyclopropylpropanamide
CID 81429141
1-cyclobutyl-3-cyclohexylurea
CID 17217147
N-[(E)-4-chlorobut-2-enyl]-2-cyclobutylacetamide
CID 103164392
4-[[(E)-4-chlorobut-2-enyl]amino]-N-cyclopropylbutanamide
CID 81429288
1-[2-(2-chloroethoxy)ethyl]-3-cyclohexylurea
CID 12683643
1-cyclopentyl-3-ethylurea;ethane
CID 145358709

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea?
The IUPAC name of 1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea (CID 81428966) is 1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea?
The canonical SMILES for 1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea is O=C(NC/C=C/CCl)NC1CCCCC1.
What is the InChIKey of 1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea?
The InChIKey is BIMLEOLXSVNTHO-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H19ClN2O/c12-8-4-5-9-13-11(15)14-10-6-2-1-3-7-10/h4-5,10H,1-3,6-9H2,(H2,13,14,15)/b5-4+.
What are the key properties of 1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea?
1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea has a molecular weight of 230.74 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-chlorobut-2-enyl]-3-cyclohexylurea is sourced from PubChem (CID 81428966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).