1-(4-butoxyphenyl)-3-methylurea

C12H18N2O2 — CID 127511148

IUPAC1-(4-butoxyphenyl)-3-methylurea
SMILESCCCCOc1ccc(NC(=O)NC)cc1
InChIInChI=1S/C12H18N2O2/c1-3-4-9-16-11-7-5-10(6-8-11)14-12(15)13-2/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
InChIKeyOLXVKRRDPZLEGX-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.62
Rot. Bonds5

About 1-(4-butoxyphenyl)-3-methylurea

1-(4-butoxyphenyl)-3-methylurea (PubChem CID 127511148) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-methylurea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-methylurea
PubChem CID127511148
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-(4-butoxyphenyl)-3-methylurea
SMILESCCCCOc1ccc(NC(=O)NC)cc1
InChIInChI=1S/C12H18N2O2/c1-3-4-9-16-11-7-5-10(6-8-11)14-12(15)13-2/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
InChIKeyOLXVKRRDPZLEGX-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-butoxybenzoyl)amino]-N-methylbenzamide
CID 9164625
1-(6-butoxy-3-pyridinyl)-3-methylurea
CID 134123210
N-(4-butoxyphenyl)butanamide
CID 4939679
1-ethyl-3-(4-propoxyphenyl)urea
CID 115881886
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
1-[4-(2-methoxyethoxy)phenyl]-3-pentylurea
CID 47202619
1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea
CID 3856337
1-[4-(butylamino)phenyl]-3-methylurea
CID 43744434
N-(4-butoxyphenyl)-2,2,2-trifluoroacetamide
CID 5133373
2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide
CID 71668805
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131
N-(4-butoxyphenyl)-2-(ethylamino)acetamide
CID 54821038

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-methylurea?
The IUPAC name of 1-(4-butoxyphenyl)-3-methylurea (CID 127511148) is 1-(4-butoxyphenyl)-3-methylurea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-methylurea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-methylurea is CCCCOc1ccc(NC(=O)NC)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-methylurea?
The InChIKey is OLXVKRRDPZLEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-4-9-16-11-7-5-10(6-8-11)14-12(15)13-2/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(4-butoxyphenyl)-3-methylurea?
1-(4-butoxyphenyl)-3-methylurea has a molecular weight of 222.29 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-methylurea is sourced from PubChem (CID 127511148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).