1-butan-2-yl-3-(phenoxymethyl)urea

C12H18N2O2 — CID 108888781

IUPAC1-butan-2-yl-3-(phenoxymethyl)urea
SMILESCCC(C)NC(=O)NCOc1ccccc1
InChIInChI=1S/C12H18N2O2/c1-3-10(2)14-12(15)13-9-16-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H2,13,14,15)
InChIKeyXEVHZBZNNAHWDU-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.12
Rot. Bonds5

About 1-butan-2-yl-3-(phenoxymethyl)urea

1-butan-2-yl-3-(phenoxymethyl)urea (PubChem CID 108888781) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-butan-2-yl-3-(phenoxymethyl)urea.

Molecular Properties

Compound Name1-butan-2-yl-3-(phenoxymethyl)urea
PubChem CID108888781
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-butan-2-yl-3-(phenoxymethyl)urea
SMILESCCC(C)NC(=O)NCOc1ccccc1
InChIInChI=1S/C12H18N2O2/c1-3-10(2)14-12(15)13-9-16-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H2,13,14,15)
InChIKeyXEVHZBZNNAHWDU-UHFFFAOYSA-N
XLogP2.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.12
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-benzyl-3-butan-2-ylurea
CID 10512480
1-butyl-3-(phenoxymethyl)urea
CID 108888779
N-butan-2-yl-4-(2-phenoxyethoxy)benzamide
CID 17137407
N-[(2R)-butan-2-yl]-2-(4-phenoxyphenoxy)acetamide
CID 7611072
N-[[(2R)-butan-2-yl]carbamoyl]-2-(4-phenylphenoxy)acetamide
CID 7868582
1-butan-2-yl-3-(methoxymethyl)urea
CID 110675891
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797396
1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea
CID 47216540
1-(3-anilinopropyl)-3-[(2R)-butan-2-yl]urea
CID 95147782
2-[(2-ethoxyphenoxy)methylcarbamoylamino]propanoic acid
CID 108877173
N-butan-2-yl-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 110673920
1-(2-methyl-6-propan-2-ylphenyl)-3-(phenoxymethyl)urea
CID 108888749

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(phenoxymethyl)urea?
The IUPAC name of 1-butan-2-yl-3-(phenoxymethyl)urea (CID 108888781) is 1-butan-2-yl-3-(phenoxymethyl)urea.
What is the SMILES notation for 1-butan-2-yl-3-(phenoxymethyl)urea?
The canonical SMILES for 1-butan-2-yl-3-(phenoxymethyl)urea is CCC(C)NC(=O)NCOc1ccccc1.
What is the InChIKey of 1-butan-2-yl-3-(phenoxymethyl)urea?
The InChIKey is XEVHZBZNNAHWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-10(2)14-12(15)13-9-16-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-butan-2-yl-3-(phenoxymethyl)urea?
1-butan-2-yl-3-(phenoxymethyl)urea has a molecular weight of 222.29 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(phenoxymethyl)urea is sourced from PubChem (CID 108888781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).