[3-(spiro[4.4]nonan-4-ylamino)phenyl]urea

C16H23N3O — CID 128516105

IUPAC[3-(spiro[4.4]nonan-4-ylamino)phenyl]urea
SMILESNC(=O)Nc1cccc(NC2CCCC23CCCC3)c1
InChIInChI=1S/C16H23N3O/c17-15(20)19-13-6-3-5-12(11-13)18-14-7-4-10-16(14)8-1-2-9-16/h3,5-6,11,14,18H,1-2,4,7-10H2,(H3,17,19,20)
InChIKeyVCWHKKWBJYCLSJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.70
Rot. Bonds3

About [3-(spiro[4.4]nonan-4-ylamino)phenyl]urea

[3-(spiro[4.4]nonan-4-ylamino)phenyl]urea (PubChem CID 128516105) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is [3-(spiro[4.4]nonan-4-ylamino)phenyl]urea.

Molecular Properties

Compound Name[3-(spiro[4.4]nonan-4-ylamino)phenyl]urea
PubChem CID128516105
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name[3-(spiro[4.4]nonan-4-ylamino)phenyl]urea
SMILESNC(=O)Nc1cccc(NC2CCCC23CCCC3)c1
InChIInChI=1S/C16H23N3O/c17-15(20)19-13-6-3-5-12(11-13)18-14-7-4-10-16(14)8-1-2-9-16/h3,5-6,11,14,18H,1-2,4,7-10H2,(H3,17,19,20)
InChIKeyVCWHKKWBJYCLSJ-UHFFFAOYSA-N
XLogP3.70
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(spiro[4.4]nonan-4-ylamino)phenyl]urea?
The IUPAC name of [3-(spiro[4.4]nonan-4-ylamino)phenyl]urea (CID 128516105) is [3-(spiro[4.4]nonan-4-ylamino)phenyl]urea.
What is the SMILES notation for [3-(spiro[4.4]nonan-4-ylamino)phenyl]urea?
The canonical SMILES for [3-(spiro[4.4]nonan-4-ylamino)phenyl]urea is NC(=O)Nc1cccc(NC2CCCC23CCCC3)c1.
What is the InChIKey of [3-(spiro[4.4]nonan-4-ylamino)phenyl]urea?
The InChIKey is VCWHKKWBJYCLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c17-15(20)19-13-6-3-5-12(11-13)18-14-7-4-10-16(14)8-1-2-9-16/h3,5-6,11,14,18H,1-2,4,7-10H2,(H3,17,19,20).
What are the key properties of [3-(spiro[4.4]nonan-4-ylamino)phenyl]urea?
[3-(spiro[4.4]nonan-4-ylamino)phenyl]urea has a molecular weight of 273.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(spiro[4.4]nonan-4-ylamino)phenyl]urea is sourced from PubChem (CID 128516105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).