3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea

C9H18ClN3O — CID 83121574

IUPAC3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNC/C=C/CCl
InChIInChI=1S/C9H18ClN3O/c1-13(2)9(14)12-8-7-11-6-4-3-5-10/h3-4,11H,5-8H2,1-2H3,(H,12,14)/b4-3+
InChIKeyLFJBBFALYDMECT-ONEGZZNKSA-N
MW219.72 g/mol
LogP0.64
Rot. Bonds6

About 3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea

3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea (PubChem CID 83121574) has the molecular formula C9H18ClN3O and a molecular weight of 219.72 g/mol. Its IUPAC name is 3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea
PubChem CID83121574
Molecular FormulaC9H18ClN3O
Molecular Weight219.72 g/mol
Exact Mass219.11
IUPAC Name3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNC/C=C/CCl
InChIInChI=1S/C9H18ClN3O/c1-13(2)9(14)12-8-7-11-6-4-3-5-10/h3-4,11H,5-8H2,1-2H3,(H,12,14)/b4-3+
InChIKeyLFJBBFALYDMECT-ONEGZZNKSA-N
XLogP0.64
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.72
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Aminoethyl)-1-ethyl-1-prop-2-enylurea
CID 173449236
1-[2-(Carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea
CID 175301104
1,1-Bis[2-(dimethylamino)ethyl]-3-prop-2-enylurea
CID 60328973
4-[(E)-3-chloroprop-2-enyl]-N-ethylpiperazine-1-carboxamide
CID 78832747
3-[(E)-4-chlorobut-2-enyl]-1,1-diethylurea
CID 81429632
1-tert-butyl-3-[(E)-4-chlorobut-2-enyl]urea
CID 81430056
1-butyl-3-[(E)-4-chlorobut-2-enyl]urea
CID 81430217
1-[(E)-4-chlorobut-2-enyl]-3-ethylurea
CID 81430218
3-[(E)-4-chlorobut-2-enyl]-1,1-dimethylurea
CID 81430514
1-[(E)-4-chlorobut-2-enyl]-3-propan-2-ylurea
CID 81430655
1-[(E)-4-chlorobut-2-enyl]-3-propylurea
CID 81431120
3-[(E)-4-chlorobut-2-enyl]-1-ethyl-1-methylurea
CID 81431122

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea (CID 83121574) is 3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNC/C=C/CCl.
What is the InChIKey of 3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea?
The InChIKey is LFJBBFALYDMECT-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H18ClN3O/c1-13(2)9(14)12-8-7-11-6-4-3-5-10/h3-4,11H,5-8H2,1-2H3,(H,12,14)/b4-3+.
What are the key properties of 3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea?
3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea has a molecular weight of 219.72 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(E)-4-chlorobut-2-enyl]amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83121574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).