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

C14H18N2O — CID 103520645

IUPAC1-hex-1-yn-3-yl-3-(3-methylphenyl)urea
SMILESC#CC(CCC)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/h2,6,8-10,12H,4,7H2,1,3H3,(H2,15,16,17)
InChIKeyNOLMCLVICSZZLJ-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.92
Rot. Bonds4

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

1-hex-1-yn-3-yl-3-(3-methylphenyl)urea (PubChem CID 103520645) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-hex-1-yn-3-yl-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-hex-1-yn-3-yl-3-(3-methylphenyl)urea
PubChem CID103520645
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name1-hex-1-yn-3-yl-3-(3-methylphenyl)urea
SMILESC#CC(CCC)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/h2,6,8-10,12H,4,7H2,1,3H3,(H2,15,16,17)
InChIKeyNOLMCLVICSZZLJ-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

1-hex-5-yn-3-yl-3-(3-methylphenyl)urea
CID 115662873
2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232534
N-(3-bromophenyl)-2-(hex-1-yn-3-ylamino)acetamide
CID 106229957
1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
CID 103578284
2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217917
2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232672
2-ethyl-N-(3-methylphenyl)pentanamide
CID 20659416
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
1-(3-methylphenyl)-3-[(2R)-4-phenylbutan-2-yl]urea
CID 2554170
N-hex-1-yn-3-yl-2-hydroxy-4-methylbenzamide
CID 103528937
1-(4-hydroxy-1-phenylbutyl)-3-(3-methylphenyl)urea
CID 111450235
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448

Frequently Asked Questions

What is the IUPAC name of 1-hex-1-yn-3-yl-3-(3-methylphenyl)urea?
The IUPAC name of 1-hex-1-yn-3-yl-3-(3-methylphenyl)urea (CID 103520645) is 1-hex-1-yn-3-yl-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-hex-1-yn-3-yl-3-(3-methylphenyl)urea?
The canonical SMILES for 1-hex-1-yn-3-yl-3-(3-methylphenyl)urea is C#CC(CCC)NC(=O)Nc1cccc(C)c1.
What is the InChIKey of 1-hex-1-yn-3-yl-3-(3-methylphenyl)urea?
The InChIKey is NOLMCLVICSZZLJ-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/h2,6,8-10,12H,4,7H2,1,3H3,(H2,15,16,17).
What are the key properties of 1-hex-1-yn-3-yl-3-(3-methylphenyl)urea?
1-hex-1-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-1-yn-3-yl-3-(3-methylphenyl)urea is sourced from PubChem (CID 103520645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).