1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea

C20H26N2O2 — CID 108878520

IUPAC1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea
SMILESCCC(C)c1ccccc1NC(=O)NCOc1cccc(C)c1C
InChIInChI=1S/C20H26N2O2/c1-5-14(2)17-10-6-7-11-18(17)22-20(23)21-13-24-19-12-8-9-15(3)16(19)4/h6-12,14H,5,13H2,1-4H3,(H2,21,22,23)
InChIKeyTTXZRTLVGMHLLB-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.97
Rot. Bonds6

About 1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea

1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea (PubChem CID 108878520) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea
PubChem CID108878520
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea
SMILESCCC(C)c1ccccc1NC(=O)NCOc1cccc(C)c1C
InChIInChI=1S/C20H26N2O2/c1-5-14(2)17-10-6-7-11-18(17)22-20(23)21-13-24-19-12-8-9-15(3)16(19)4/h6-12,14H,5,13H2,1-4H3,(H2,21,22,23)
InChIKeyTTXZRTLVGMHLLB-UHFFFAOYSA-N
XLogP4.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,3-dimethylphenoxy)methyl]-3-(2-ethylphenyl)urea
CID 108878458
1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108878147
N-(2-butan-2-ylphenyl)-N'-(2,3-dimethylphenyl)oxamide
CID 108515395
1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea
CID 108878287
2-(2,3-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 46763608
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765215
1-[(2,3-dimethylphenoxy)methyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108878288
1-(2,3-dimethylphenyl)-3-(phenoxymethyl)urea
CID 108888843
1-(2-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 108899158
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786
1-(2-butan-2-ylphenyl)-3-[(4-fluorophenyl)methyl]urea
CID 108867733
1-(2-butan-2-ylphenyl)-3-prop-1-en-2-ylurea
CID 108910430

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea?
The IUPAC name of 1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea (CID 108878520) is 1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea is CCC(C)c1ccccc1NC(=O)NCOc1cccc(C)c1C.
What is the InChIKey of 1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea?
The InChIKey is TTXZRTLVGMHLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-5-14(2)17-10-6-7-11-18(17)22-20(23)21-13-24-19-12-8-9-15(3)16(19)4/h6-12,14H,5,13H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea?
1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea has a molecular weight of 326.44 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea is sourced from PubChem (CID 108878520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).