1-but-3-yn-2-yl-3-hexyl-1-methylurea

C12H22N2O — CID 119036539

IUPAC1-but-3-yn-2-yl-3-hexyl-1-methylurea
SMILESC#CC(C)N(C)C(=O)NCCCCCC
InChIInChI=1S/C12H22N2O/c1-5-7-8-9-10-13-12(15)14(4)11(3)6-2/h2,11H,5,7-10H2,1,3-4H3,(H,13,15)
InChIKeyDKTLLFZUYPVKLS-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.23
Rot. Bonds6

About 1-but-3-yn-2-yl-3-hexyl-1-methylurea

1-but-3-yn-2-yl-3-hexyl-1-methylurea (PubChem CID 119036539) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-3-hexyl-1-methylurea.

Molecular Properties

Compound Name1-but-3-yn-2-yl-3-hexyl-1-methylurea
PubChem CID119036539
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-but-3-yn-2-yl-3-hexyl-1-methylurea
SMILESC#CC(C)N(C)C(=O)NCCCCCC
InChIInChI=1S/C12H22N2O/c1-5-7-8-9-10-13-12(15)14(4)11(3)6-2/h2,11H,5,7-10H2,1,3-4H3,(H,13,15)
InChIKeyDKTLLFZUYPVKLS-UHFFFAOYSA-N
XLogP2.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
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-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea
CID 97027567
2-(dimethylamino)-N-octadecylpropanamide
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2-[methyl(pentadecylcarbamoyl)amino]acetic acid
CID 20527934
2-methyl-N-nonyldecanamide
CID 141429494
1,3-diheptyl-1-(hexylcarbamoyl)urea
CID 89190547
1,1,3-tri(undecyl)urea
CID 168918847
methane;1,1,3-trioctylurea
CID 163789497
3-[methyl(octylcarbamoyl)amino]propanoic acid
CID 115569264
1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea
CID 123349591
N-pentyl-2-(pent-1-yn-3-ylamino)propanamide
CID 103577887
3-butyl-1-(butylcarbamoyl)-1-methylurea
CID 173294648
1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea
CID 3090457

Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-yl-3-hexyl-1-methylurea?
The IUPAC name of 1-but-3-yn-2-yl-3-hexyl-1-methylurea (CID 119036539) is 1-but-3-yn-2-yl-3-hexyl-1-methylurea.
What is the SMILES notation for 1-but-3-yn-2-yl-3-hexyl-1-methylurea?
The canonical SMILES for 1-but-3-yn-2-yl-3-hexyl-1-methylurea is C#CC(C)N(C)C(=O)NCCCCCC.
What is the InChIKey of 1-but-3-yn-2-yl-3-hexyl-1-methylurea?
The InChIKey is DKTLLFZUYPVKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-5-7-8-9-10-13-12(15)14(4)11(3)6-2/h2,11H,5,7-10H2,1,3-4H3,(H,13,15).
What are the key properties of 1-but-3-yn-2-yl-3-hexyl-1-methylurea?
1-but-3-yn-2-yl-3-hexyl-1-methylurea has a molecular weight of 210.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-yl-3-hexyl-1-methylurea is sourced from PubChem (CID 119036539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).