1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea

C16H26N2O2 — CID 71787647

IUPAC1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
SMILESCC(C)(C)C(O)CCNC(=O)NCCc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-16(2,3)14(19)10-12-18-15(20)17-11-9-13-7-5-4-6-8-13/h4-8,14,19H,9-12H2,1-3H3,(H2,17,18,20)
InChIKeyUZECWYYZBSSTLE-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.33
Rot. Bonds6

About 1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea

1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea (PubChem CID 71787647) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
PubChem CID71787647
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
SMILESCC(C)(C)C(O)CCNC(=O)NCCc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-16(2,3)14(19)10-12-18-15(20)17-11-9-13-7-5-4-6-8-13/h4-8,14,19H,9-12H2,1-3H3,(H2,17,18,20)
InChIKeyUZECWYYZBSSTLE-UHFFFAOYSA-N
XLogP2.33
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea?
The IUPAC name of 1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea (CID 71787647) is 1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea?
The canonical SMILES for 1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea is CC(C)(C)C(O)CCNC(=O)NCCc1ccccc1.
What is the InChIKey of 1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea?
The InChIKey is UZECWYYZBSSTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-16(2,3)14(19)10-12-18-15(20)17-11-9-13-7-5-4-6-8-13/h4-8,14,19H,9-12H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea?
1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea has a molecular weight of 278.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea is sourced from PubChem (CID 71787647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).