1-hex-5-yn-3-yl-3-(3-methylphenyl)urea

C14H18N2O — CID 115662873

IUPAC1-hex-5-yn-3-yl-3-(3-methylphenyl)urea
SMILESC#CCC(CC)NC(=O)Nc1cccc(C)c1
InChIInChI=1S/C14H18N2O/c1-4-7-12(5-2)15-14(17)16-13-9-6-8-11(3)10-13/h1,6,8-10,12H,5,7H2,2-3H3,(H2,15,16,17)
InChIKeyGHKYODYEWNXDFB-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.92
Rot. Bonds4

About 1-hex-5-yn-3-yl-3-(3-methylphenyl)urea

1-hex-5-yn-3-yl-3-(3-methylphenyl)urea (PubChem CID 115662873) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-hex-5-yn-3-yl-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-hex-5-yn-3-yl-3-(3-methylphenyl)urea
PubChem CID115662873
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name1-hex-5-yn-3-yl-3-(3-methylphenyl)urea
SMILESC#CCC(CC)NC(=O)Nc1cccc(C)c1
InChIInChI=1S/C14H18N2O/c1-4-7-12(5-2)15-14(17)16-13-9-6-8-11(3)10-13/h1,6,8-10,12H,5,7H2,2-3H3,(H2,15,16,17)
InChIKeyGHKYODYEWNXDFB-UHFFFAOYSA-N
XLogP2.92
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477980
1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea
CID 115662974
1-hex-1-yn-3-yl-3-(3-methylphenyl)urea
CID 103520645
1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea
CID 115662959
N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide
CID 113477360
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
2-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477999
N-hex-5-yn-3-yl-3,5-dimethylbenzamide
CID 115647283
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
CID 103578284
2-amino-N-(3-methylphenyl)butanamide
CID 43649463
1-pent-4-yn-2-yl-3-phenylurea
CID 115661055

Frequently Asked Questions

What is the IUPAC name of 1-hex-5-yn-3-yl-3-(3-methylphenyl)urea?
The IUPAC name of 1-hex-5-yn-3-yl-3-(3-methylphenyl)urea (CID 115662873) is 1-hex-5-yn-3-yl-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-hex-5-yn-3-yl-3-(3-methylphenyl)urea?
The canonical SMILES for 1-hex-5-yn-3-yl-3-(3-methylphenyl)urea is C#CCC(CC)NC(=O)Nc1cccc(C)c1.
What is the InChIKey of 1-hex-5-yn-3-yl-3-(3-methylphenyl)urea?
The InChIKey is GHKYODYEWNXDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-4-7-12(5-2)15-14(17)16-13-9-6-8-11(3)10-13/h1,6,8-10,12H,5,7H2,2-3H3,(H2,15,16,17).
What are the key properties of 1-hex-5-yn-3-yl-3-(3-methylphenyl)urea?
1-hex-5-yn-3-yl-3-(3-methylphenyl)urea has a molecular weight of 230.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-yn-3-yl-3-(3-methylphenyl)urea is sourced from PubChem (CID 115662873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).