1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea

C15H23ClN2O2 — CID 71787653

IUPAC1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea
SMILESCC(C)(C)C(O)CCNC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H23ClN2O2/c1-15(2,3)13(19)8-9-17-14(20)18-10-11-4-6-12(16)7-5-11/h4-7,13,19H,8-10H2,1-3H3,(H2,17,18,20)
InChIKeyQPXCMNUGQJEOEK-UHFFFAOYSA-N
MW298.81 g/mol
LogP2.94
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea

1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea (PubChem CID 71787653) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea
PubChem CID71787653
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea
SMILESCC(C)(C)C(O)CCNC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H23ClN2O2/c1-15(2,3)13(19)8-9-17-14(20)18-10-11-4-6-12(16)7-5-11/h4-7,13,19H,8-10H2,1-3H3,(H2,17,18,20)
InChIKeyQPXCMNUGQJEOEK-UHFFFAOYSA-N
XLogP2.94
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea (CID 71787653) is 1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea is CC(C)(C)C(O)CCNC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea?
The InChIKey is QPXCMNUGQJEOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-15(2,3)13(19)8-9-17-14(20)18-10-11-4-6-12(16)7-5-11/h4-7,13,19H,8-10H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea?
1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea has a molecular weight of 298.81 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(3-hydroxy-4,4-dimethylpentyl)urea is sourced from PubChem (CID 71787653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).