1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea

C18H28N2OSi — CID 141151716

IUPAC1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea
SMILESC#C[Si](C)(C)CC(C)NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H28N2OSi/c1-8-22(6,7)13-14(2)19-17(21)20-16-11-9-15(10-12-16)18(3,4)5/h1,9-12,14H,13H2,2-7H3,(H2,19,20,21)
InChIKeyOORFDBWIYFFMBK-UHFFFAOYSA-N
MW316.52 g/mol
LogP4.37
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea

1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea (PubChem CID 141151716) has the molecular formula C18H28N2OSi and a molecular weight of 316.52 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea
PubChem CID141151716
Molecular FormulaC18H28N2OSi
Molecular Weight316.52 g/mol
Exact Mass316.20
IUPAC Name1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea
SMILESC#C[Si](C)(C)CC(C)NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H28N2OSi/c1-8-22(6,7)13-14(2)19-17(21)20-16-11-9-15(10-12-16)18(3,4)5/h1,9-12,14H,13H2,2-7H3,(H2,19,20,21)
InChIKeyOORFDBWIYFFMBK-UHFFFAOYSA-N
XLogP4.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-3-[(2S)-4-hydroxybutan-2-yl]urea
CID 86702389
1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea
CID 11380177
tert-butyl (3S)-3-[(4-tert-butylphenyl)carbamoylamino]butanoate
CID 67989065
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea
CID 11323536
1-pent-4-yn-2-yl-3-phenylurea
CID 115661055
1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea
CID 115662961
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
1-(4-tert-butylphenyl)-3-(chloromethyl)urea
CID 142021832
2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid
CID 80555782
N-[3-[(1R)-1-[(4-tert-butylphenyl)carbamoylamino]ethyl]phenyl]acetamide
CID 51944255
5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid
CID 62965373

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea (CID 141151716) is 1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea is C#C[Si](C)(C)CC(C)NC(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea?
The InChIKey is OORFDBWIYFFMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OSi/c1-8-22(6,7)13-14(2)19-17(21)20-16-11-9-15(10-12-16)18(3,4)5/h1,9-12,14H,13H2,2-7H3,(H2,19,20,21).
What are the key properties of 1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea?
1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea has a molecular weight of 316.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[1-[ethynyl(dimethyl)silyl]propan-2-yl]urea is sourced from PubChem (CID 141151716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).