1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea

C16H26N2O2 — CID 108879554

IUPAC1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea
SMILESCCCCN(C)C(=O)NCOc1ccc(CCC)cc1
InChIInChI=1S/C16H26N2O2/c1-4-6-12-18(3)16(19)17-13-20-15-10-8-14(7-5-2)9-11-15/h8-11H,4-7,12-13H2,1-3H3,(H,17,19)
InChIKeyQFNJAZKRJMPYHT-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.42
Rot. Bonds8

About 1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea

1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea (PubChem CID 108879554) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea
PubChem CID108879554
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea
SMILESCCCCN(C)C(=O)NCOc1ccc(CCC)cc1
InChIInChI=1S/C16H26N2O2/c1-4-6-12-18(3)16(19)17-13-20-15-10-8-14(7-5-2)9-11-15/h8-11H,4-7,12-13H2,1-3H3,(H,17,19)
InChIKeyQFNJAZKRJMPYHT-UHFFFAOYSA-N
XLogP3.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
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-tert-butyl-1-ethyl-3-[(4-propylphenoxy)methyl]urea
CID 108879595
1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
CID 108990542
1-(4-aminophenyl)-1-phenyl-3-[(4-propylphenoxy)methyl]urea
CID 108879522
1-prop-2-enyl-3-[(4-propylphenoxy)methyl]urea
CID 108879533
1,3-dimethyl-1-[2-(4-propylphenyl)ethyl]urea
CID 115169449
4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid
CID 61198157
1-methyl-1-(2-phenoxyethyl)-3-(4-propylphenyl)urea
CID 112825014
1-benzyl-1-methyl-3-(phenoxymethyl)urea
CID 108888867
1-(5-methyl-2-pyridinyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879684
1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879692
1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-pentylurea
CID 86921178
N-butyl-2-[2-(4-methoxyphenyl)ethylamino]-N-methylpyrimidine-5-carboxamide
CID 109260523

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea?
The IUPAC name of 1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea (CID 108879554) is 1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea.
What is the SMILES notation for 1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea?
The canonical SMILES for 1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea is CCCCN(C)C(=O)NCOc1ccc(CCC)cc1.
What is the InChIKey of 1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea?
The InChIKey is QFNJAZKRJMPYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-6-12-18(3)16(19)17-13-20-15-10-8-14(7-5-2)9-11-15/h8-11H,4-7,12-13H2,1-3H3,(H,17,19).
What are the key properties of 1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea?
1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea has a molecular weight of 278.40 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methyl-3-[(4-propylphenoxy)methyl]urea is sourced from PubChem (CID 108879554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).