1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea

C16H25ClN2O2 — CID 111499050

IUPAC1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea
SMILESCCC(CC)(CCO)CNC(=O)NCc1ccccc1Cl
InChIInChI=1S/C16H25ClN2O2/c1-3-16(4-2,9-10-20)12-19-15(21)18-11-13-7-5-6-8-14(13)17/h5-8,20H,3-4,9-12H2,1-2H3,(H2,18,19,21)
InChIKeyUTFVPYQSQGABJD-UHFFFAOYSA-N
MW312.84 g/mol
LogP3.33
Rot. Bonds8

About 1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea

1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea (PubChem CID 111499050) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea
PubChem CID111499050
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea
SMILESCCC(CC)(CCO)CNC(=O)NCc1ccccc1Cl
InChIInChI=1S/C16H25ClN2O2/c1-3-16(4-2,9-10-20)12-19-15(21)18-11-13-7-5-6-8-14(13)17/h5-8,20H,3-4,9-12H2,1-2H3,(H2,18,19,21)
InChIKeyUTFVPYQSQGABJD-UHFFFAOYSA-N
XLogP3.33
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea (CID 111499050) is 1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea is CCC(CC)(CCO)CNC(=O)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea?
The InChIKey is UTFVPYQSQGABJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-3-16(4-2,9-10-20)12-19-15(21)18-11-13-7-5-6-8-14(13)17/h5-8,20H,3-4,9-12H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea?
1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea has a molecular weight of 312.84 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(2,2-diethyl-4-hydroxybutyl)urea is sourced from PubChem (CID 111499050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).