1-(4,4-dimethylpent-2-ynyl)-3-phenylurea

C14H18N2O — CID 58790058

IUPAC1-(4,4-dimethylpent-2-ynyl)-3-phenylurea
SMILESCC(C)(C)C#CCNC(=O)Nc1ccccc1
InChIInChI=1S/C14H18N2O/c1-14(2,3)10-7-11-15-13(17)16-12-8-5-4-6-9-12/h4-6,8-9H,11H2,1-3H3,(H2,15,16,17)
InChIKeyZZOCPCCDKJSPIW-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.86
Rot. Bonds2

About 1-(4,4-dimethylpent-2-ynyl)-3-phenylurea

1-(4,4-dimethylpent-2-ynyl)-3-phenylurea (PubChem CID 58790058) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-(4,4-dimethylpent-2-ynyl)-3-phenylurea.

Molecular Properties

Compound Name1-(4,4-dimethylpent-2-ynyl)-3-phenylurea
PubChem CID58790058
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name1-(4,4-dimethylpent-2-ynyl)-3-phenylurea
SMILESCC(C)(C)C#CCNC(=O)Nc1ccccc1
InChIInChI=1S/C14H18N2O/c1-14(2,3)10-7-11-15-13(17)16-12-8-5-4-6-9-12/h4-6,8-9H,11H2,1-3H3,(H2,15,16,17)
InChIKeyZZOCPCCDKJSPIW-UHFFFAOYSA-N
XLogP2.86
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.86
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-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea
CID 94797729
1-(4-amino-2,2-dimethylbutyl)-3-phenylurea
CID 106141235
N-(2-hydroxy-2-methylpropyl)-2-(phenylcarbamoylamino)acetamide
CID 65109810
1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea
CID 90552935
1-(2-chloropropyl)-3-phenylurea
CID 70181020
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea
CID 4056614
1-(5-amino-2,2-dimethylpentyl)-3-phenylurea
CID 114149047
1-ethyl-3-phenylurea;2-methyl-N-propylpropan-2-amine
CID 70475064
N-tert-butyl-N-[2-(phenylcarbamoylamino)ethyl]acetamide
CID 113056611
1-(2-ethylbutyl)-3-phenylurea
CID 54410955
1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575380
1-methyl-3-phenylurea;propane
CID 142949663

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpent-2-ynyl)-3-phenylurea?
The IUPAC name of 1-(4,4-dimethylpent-2-ynyl)-3-phenylurea (CID 58790058) is 1-(4,4-dimethylpent-2-ynyl)-3-phenylurea.
What is the SMILES notation for 1-(4,4-dimethylpent-2-ynyl)-3-phenylurea?
The canonical SMILES for 1-(4,4-dimethylpent-2-ynyl)-3-phenylurea is CC(C)(C)C#CCNC(=O)Nc1ccccc1.
What is the InChIKey of 1-(4,4-dimethylpent-2-ynyl)-3-phenylurea?
The InChIKey is ZZOCPCCDKJSPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2,3)10-7-11-15-13(17)16-12-8-5-4-6-9-12/h4-6,8-9H,11H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(4,4-dimethylpent-2-ynyl)-3-phenylurea?
1-(4,4-dimethylpent-2-ynyl)-3-phenylurea has a molecular weight of 230.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpent-2-ynyl)-3-phenylurea is sourced from PubChem (CID 58790058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).