1-(2-chloro-6-methylphenyl)-3-tetradecylurea

C22H37ClN2O — CID 10474938

IUPAC1-(2-chloro-6-methylphenyl)-3-tetradecylurea
SMILESCCCCCCCCCCCCCCNC(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C22H37ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-22(26)25-21-19(2)16-15-17-20(21)23/h15-17H,3-14,18H2,1-2H3,(H2,24,25,26)
InChIKeyXIHBNMHFMGJANJ-UHFFFAOYSA-N
MW381.00 g/mol
LogP7.47
Rot. Bonds14

About 1-(2-chloro-6-methylphenyl)-3-tetradecylurea

1-(2-chloro-6-methylphenyl)-3-tetradecylurea (PubChem CID 10474938) has the molecular formula C22H37ClN2O and a molecular weight of 381.00 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-tetradecylurea.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-tetradecylurea
PubChem CID10474938
Molecular FormulaC22H37ClN2O
Molecular Weight381.00 g/mol
Exact Mass380.26
IUPAC Name1-(2-chloro-6-methylphenyl)-3-tetradecylurea
SMILESCCCCCCCCCCCCCCNC(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C22H37ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-22(26)25-21-19(2)16-15-17-20(21)23/h15-17H,3-14,18H2,1-2H3,(H2,24,25,26)
InChIKeyXIHBNMHFMGJANJ-UHFFFAOYSA-N
XLogP7.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.00
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-tetradecylurea?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-tetradecylurea (CID 10474938) is 1-(2-chloro-6-methylphenyl)-3-tetradecylurea.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-tetradecylurea?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-tetradecylurea is CCCCCCCCCCCCCCNC(=O)Nc1c(C)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-tetradecylurea?
The InChIKey is XIHBNMHFMGJANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-22(26)25-21-19(2)16-15-17-20(21)23/h15-17H,3-14,18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-tetradecylurea?
1-(2-chloro-6-methylphenyl)-3-tetradecylurea has a molecular weight of 381.00 g/mol, XLogP of 7.47, 14 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-tetradecylurea is sourced from PubChem (CID 10474938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).