3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

C12H23N3O — CID 108910558

IUPAC3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCC/C=C/NC(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C12H23N3O/c1-4-5-8-13-12(16)15(3)11-6-9-14(2)10-7-11/h5,8,11H,4,6-7,9-10H2,1-3H3,(H,13,16)/b8-5+
InChIKeyCHCYZGMEKGOEKJ-VMPITWQZSA-N
MW225.34 g/mol
LogP1.65
Rot. Bonds3

About 3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (PubChem CID 108910558) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
PubChem CID108910558
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCC/C=C/NC(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C12H23N3O/c1-4-5-8-13-12(16)15(3)11-6-9-14(2)10-7-11/h5,8,11H,4,6-7,9-10H2,1-3H3,(H,13,16)/b8-5+
InChIKeyCHCYZGMEKGOEKJ-VMPITWQZSA-N
XLogP1.65
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (CID 108910558) is 3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is CC/C=C/NC(=O)N(C)C1CCN(C)CC1.
What is the InChIKey of 3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is CHCYZGMEKGOEKJ-VMPITWQZSA-N. The full InChI is InChI=1S/C12H23N3O/c1-4-5-8-13-12(16)15(3)11-6-9-14(2)10-7-11/h5,8,11H,4,6-7,9-10H2,1-3H3,(H,13,16)/b8-5+.
What are the key properties of 3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 225.34 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 108910558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).