[1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea

C9H14ClN3O2 — CID 130840928

IUPAC[1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea
SMILESC=C(Cl)C(=O)N1CCC(NC(N)=O)CC1
InChIInChI=1S/C9H14ClN3O2/c1-6(10)8(14)13-4-2-7(3-5-13)12-9(11)15/h7H,1-5H2,(H3,11,12,15)
InChIKeyHVLBFEUSAHSFTI-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.40
Rot. Bonds2

About [1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea

[1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea (PubChem CID 130840928) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is [1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name[1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea
PubChem CID130840928
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name[1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea
SMILESC=C(Cl)C(=O)N1CCC(NC(N)=O)CC1
InChIInChI=1S/C9H14ClN3O2/c1-6(10)8(14)13-4-2-7(3-5-13)12-9(11)15/h7H,1-5H2,(H3,11,12,15)
InChIKeyHVLBFEUSAHSFTI-UHFFFAOYSA-N
XLogP0.40
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-chloroprop-2-enoyl)pyrrolidin-3-yl]acetamide
CID 130826306
2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one
CID 131151202
(4-chlorocyclohexyl)urea
CID 86732946
1,3-bis[4-(carbamoylamino)cyclohexyl]urea
CID 163452854
[1-(2,4-dichloro-6-hydroxybenzoyl)piperidin-4-yl]urea
CID 154739739
cyclobutylurea;ethane
CID 145319429
2-fluoro-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 168894405
3-[(2-chloroacetyl)amino]pyrrolidine-1-carboxamide
CID 130678398
2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one
CID 131002516
cyclohexylurea;methanamine
CID 142108304
[1-(3-oxo-3-piperidin-1-ylpropyl)piperidin-4-yl]urea
CID 71861034
[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]urea
CID 71985156

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea?
The IUPAC name of [1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea (CID 130840928) is [1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea.
What is the SMILES notation for [1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea?
The canonical SMILES for [1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea is C=C(Cl)C(=O)N1CCC(NC(N)=O)CC1.
What is the InChIKey of [1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea?
The InChIKey is HVLBFEUSAHSFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-6(10)8(14)13-4-2-7(3-5-13)12-9(11)15/h7H,1-5H2,(H3,11,12,15).
What are the key properties of [1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea?
[1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea has a molecular weight of 231.68 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroprop-2-enoyl)piperidin-4-yl]urea is sourced from PubChem (CID 130840928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).