1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea

C16H27N3O2 — CID 110024188

IUPAC1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea
SMILESCC(CCCO)NC(=O)NNc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27N3O2/c1-12(6-5-11-20)17-15(21)19-18-14-9-7-13(8-10-14)16(2,3)4/h7-10,12,18,20H,5-6,11H2,1-4H3,(H2,17,19,21)
InChIKeyBOLWPVXHNFFEEG-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.77
Rot. Bonds6

About 1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea

1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea (PubChem CID 110024188) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea.

Molecular Properties

Compound Name1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea
PubChem CID110024188
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea
SMILESCC(CCCO)NC(=O)NNc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H27N3O2/c1-12(6-5-11-20)17-15(21)19-18-14-9-7-13(8-10-14)16(2,3)4/h7-10,12,18,20H,5-6,11H2,1-4H3,(H2,17,19,21)
InChIKeyBOLWPVXHNFFEEG-UHFFFAOYSA-N
XLogP2.77
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea?
The IUPAC name of 1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea (CID 110024188) is 1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea.
What is the SMILES notation for 1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea?
The canonical SMILES for 1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea is CC(CCCO)NC(=O)NNc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea?
The InChIKey is BOLWPVXHNFFEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12(6-5-11-20)17-15(21)19-18-14-9-7-13(8-10-14)16(2,3)4/h7-10,12,18,20H,5-6,11H2,1-4H3,(H2,17,19,21).
What are the key properties of 1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea?
1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea has a molecular weight of 293.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylanilino)-3-(5-hydroxypentan-2-yl)urea is sourced from PubChem (CID 110024188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).