1-benzyl-3-but-3-ynylurea

C12H14N2O — CID 56765727

IUPAC1-benzyl-3-but-3-ynylurea
SMILESC#CCCNC(=O)NCc1ccccc1
InChIInChI=1S/C12H14N2O/c1-2-3-9-13-12(15)14-10-11-7-5-4-6-8-11/h1,4-8H,3,9-10H2,(H2,13,14,15)
InChIKeyOKQKREZKABGDPS-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.51
Rot. Bonds4

About 1-benzyl-3-but-3-ynylurea

1-benzyl-3-but-3-ynylurea (PubChem CID 56765727) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-benzyl-3-but-3-ynylurea.

Molecular Properties

Compound Name1-benzyl-3-but-3-ynylurea
PubChem CID56765727
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1-benzyl-3-but-3-ynylurea
SMILESC#CCCNC(=O)NCc1ccccc1
InChIInChI=1S/C12H14N2O/c1-2-3-9-13-12(15)14-10-11-7-5-4-6-8-11/h1,4-8H,3,9-10H2,(H2,13,14,15)
InChIKeyOKQKREZKABGDPS-UHFFFAOYSA-N
XLogP1.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.51
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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Related Compounds

1,3-bis(but-3-ynyl)urea
CID 21388713
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride
CID 155817741
1-benzyl-3-(5-hydroxypentyl)urea
CID 108871315
5-(benzylcarbamoylamino)pentanamide
CID 106235188
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride
CID 127052927
1-benzyl-3-(3-hydroxybutyl)urea
CID 103670110
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;hydrochloride
CID 118728395
1-benzyl-3-[2-(dimethylsulfamoyl)ethyl]urea
CID 106335754
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
1-benzyl-3-[2-(2,5-dimethylpyrrol-1-yl)ethyl]urea
CID 110747692
1-benzyl-3-(4-isothiocyanatobutyl)urea
CID 155519311

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-but-3-ynylurea?
The IUPAC name of 1-benzyl-3-but-3-ynylurea (CID 56765727) is 1-benzyl-3-but-3-ynylurea.
What is the SMILES notation for 1-benzyl-3-but-3-ynylurea?
The canonical SMILES for 1-benzyl-3-but-3-ynylurea is C#CCCNC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-but-3-ynylurea?
The InChIKey is OKQKREZKABGDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-2-3-9-13-12(15)14-10-11-7-5-4-6-8-11/h1,4-8H,3,9-10H2,(H2,13,14,15).
What are the key properties of 1-benzyl-3-but-3-ynylurea?
1-benzyl-3-but-3-ynylurea has a molecular weight of 202.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-but-3-ynylurea is sourced from PubChem (CID 56765727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).