1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea

C22H31N3O2 — CID 108880371

IUPAC1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCCN(CC)c1ccc(NC(=O)NCOc2c(C)ccc(C)c2C)c(C)c1
InChIInChI=1S/C22H31N3O2/c1-7-25(8-2)19-11-12-20(17(5)13-19)24-22(26)23-14-27-21-16(4)10-9-15(3)18(21)6/h9-13H,7-8,14H2,1-6H3,(H2,23,24,26)
InChIKeyLAOKZSIVHFUOKL-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.92
Rot. Bonds7

About 1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea

1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea (PubChem CID 108880371) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
PubChem CID108880371
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCCN(CC)c1ccc(NC(=O)NCOc2c(C)ccc(C)c2C)c(C)c1
InChIInChI=1S/C22H31N3O2/c1-7-25(8-2)19-11-12-20(17(5)13-19)24-22(26)23-14-27-21-16(4)10-9-15(3)18(21)6/h9-13H,7-8,14H2,1-6H3,(H2,23,24,26)
InChIKeyLAOKZSIVHFUOKL-UHFFFAOYSA-N
XLogP4.92
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea
CID 20826590
1-[4-(diethylamino)-2-methylphenyl]-3-[2-(4-fluorophenoxy)ethyl]urea
CID 112970527
1-[4-(diethylamino)-2-methylphenyl]-3-(2-phenoxyethyl)urea chloride
CID 108887125
1-[4-(diethylamino)-2-methylphenyl]-3-[3-(4-methylphenoxy)propyl]urea chloride
CID 108881458
1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880185
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880234
1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108871335
1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880105
1-[2-(4-bromophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108902455
1-[4-(diethylamino)-2-methylphenyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869898
1-[4-(diethylamino)-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108868243

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The IUPAC name of 1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea (CID 108880371) is 1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The canonical SMILES for 1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea is CCN(CC)c1ccc(NC(=O)NCOc2c(C)ccc(C)c2C)c(C)c1.
What is the InChIKey of 1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The InChIKey is LAOKZSIVHFUOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-7-25(8-2)19-11-12-20(17(5)13-19)24-22(26)23-14-27-21-16(4)10-9-15(3)18(21)6/h9-13H,7-8,14H2,1-6H3,(H2,23,24,26).
What are the key properties of 1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea has a molecular weight of 369.51 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea is sourced from PubChem (CID 108880371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).