1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea

C16H26N2O2 — CID 111455827

IUPAC1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea
SMILESCCc1ccccc1CNC(=O)NCC(O)(CC)CC
InChIInChI=1S/C16H26N2O2/c1-4-13-9-7-8-10-14(13)11-17-15(19)18-12-16(20,5-2)6-3/h7-10,20H,4-6,11-12H2,1-3H3,(H2,17,18,19)
InChIKeyIPEQXUKFTWKCSW-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.60
Rot. Bonds7

About 1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea

1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea (PubChem CID 111455827) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea
PubChem CID111455827
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea
SMILESCCc1ccccc1CNC(=O)NCC(O)(CC)CC
InChIInChI=1S/C16H26N2O2/c1-4-13-9-7-8-10-14(13)11-17-15(19)18-12-16(20,5-2)6-3/h7-10,20H,4-6,11-12H2,1-3H3,(H2,17,18,19)
InChIKeyIPEQXUKFTWKCSW-UHFFFAOYSA-N
XLogP2.60
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea?
The IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea (CID 111455827) is 1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea.
What is the SMILES notation for 1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea?
The canonical SMILES for 1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea is CCc1ccccc1CNC(=O)NCC(O)(CC)CC.
What is the InChIKey of 1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea?
The InChIKey is IPEQXUKFTWKCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-13-9-7-8-10-14(13)11-17-15(19)18-12-16(20,5-2)6-3/h7-10,20H,4-6,11-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea?
1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea has a molecular weight of 278.40 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-hydroxybutyl)-3-[(2-ethylphenyl)methyl]urea is sourced from PubChem (CID 111455827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).