1,3-bis(2-butoxyphenyl)urea

C21H28N2O3 — CID 17170447

IUPAC1,3-bis(2-butoxyphenyl)urea
SMILESCCCCOc1ccccc1NC(=O)Nc1ccccc1OCCCC
InChIInChI=1S/C21H28N2O3/c1-3-5-15-25-19-13-9-7-11-17(19)22-21(24)23-18-12-8-10-14-20(18)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyXGUATFWDRJQPCV-UHFFFAOYSA-N
MW356.47 g/mol
LogP5.69
Rot. Bonds10

About 1,3-bis(2-butoxyphenyl)urea

1,3-bis(2-butoxyphenyl)urea (PubChem CID 17170447) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1,3-bis(2-butoxyphenyl)urea.

Molecular Properties

Compound Name1,3-bis(2-butoxyphenyl)urea
PubChem CID17170447
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1,3-bis(2-butoxyphenyl)urea
SMILESCCCCOc1ccccc1NC(=O)Nc1ccccc1OCCCC
InChIInChI=1S/C21H28N2O3/c1-3-5-15-25-19-13-9-7-11-17(19)22-21(24)23-18-12-8-10-14-20(18)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyXGUATFWDRJQPCV-UHFFFAOYSA-N
XLogP5.69
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 17087022
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CID 15943029
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CID 17087317
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
1-(2-butoxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 19187559
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
N-(2-butoxyphenyl)-3-methylbutanamide
CID 19204184
1-naphthalen-1-yl-3-(2-propoxyphenyl)urea
CID 2067216
N-[2-[4-(2-acetamidophenoxy)butoxy]phenyl]acetamide
CID 3708150
4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122077360
N-(2-butoxyphenyl)-2-(propan-2-ylamino)acetamide
CID 54817835
1-(3-hydroxypropyl)-3-(2-propoxyphenyl)urea
CID 110890857

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-butoxyphenyl)urea?
The IUPAC name of 1,3-bis(2-butoxyphenyl)urea (CID 17170447) is 1,3-bis(2-butoxyphenyl)urea.
What is the SMILES notation for 1,3-bis(2-butoxyphenyl)urea?
The canonical SMILES for 1,3-bis(2-butoxyphenyl)urea is CCCCOc1ccccc1NC(=O)Nc1ccccc1OCCCC.
What is the InChIKey of 1,3-bis(2-butoxyphenyl)urea?
The InChIKey is XGUATFWDRJQPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-3-5-15-25-19-13-9-7-11-17(19)22-21(24)23-18-12-8-10-14-20(18)26-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1,3-bis(2-butoxyphenyl)urea?
1,3-bis(2-butoxyphenyl)urea has a molecular weight of 356.47 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-butoxyphenyl)urea is sourced from PubChem (CID 17170447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).