1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea

C21H28N2O4 — CID 113217263

IUPAC1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
SMILESCOc1cc(OC)c(OC)cc1CCNC(=O)NCCCc1ccccc1
InChIInChI=1S/C21H28N2O4/c1-25-18-15-20(27-3)19(26-2)14-17(18)11-13-23-21(24)22-12-7-10-16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H2,22,23,24)
InChIKeyLMEWXIVYTYZICW-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.19
Rot. Bonds10

About 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea

1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea (PubChem CID 113217263) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
PubChem CID113217263
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
SMILESCOc1cc(OC)c(OC)cc1CCNC(=O)NCCCc1ccccc1
InChIInChI=1S/C21H28N2O4/c1-25-18-15-20(27-3)19(26-2)14-17(18)11-13-23-21(24)22-12-7-10-16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H2,22,23,24)
InChIKeyLMEWXIVYTYZICW-UHFFFAOYSA-N
XLogP3.19
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenylpropyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217114
1-methyl-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 115169404
1-(2,6-diethylphenyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217295
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661
1-(3,4-dimethylphenyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217284
1-(3-phenylpropyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974458
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(3-phenylpropyl)acetamide
CID 8680286
2,4,5-trimethoxy-N-(2-phenylethyl)benzamide
CID 836555
1-(2,6-dimethoxyphenyl)-3-(4-phenylbutyl)urea
CID 108868115
N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-phenylpropyl)propanediamide
CID 108949889
2-[2-(2-methoxyphenyl)ethylamino]-N-(3-phenylpropyl)acetamide
CID 109000620

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea?
The IUPAC name of 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea (CID 113217263) is 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea is COc1cc(OC)c(OC)cc1CCNC(=O)NCCCc1ccccc1.
What is the InChIKey of 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea?
The InChIKey is LMEWXIVYTYZICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-25-18-15-20(27-3)19(26-2)14-17(18)11-13-23-21(24)22-12-7-10-16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea?
1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea has a molecular weight of 372.47 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea is sourced from PubChem (CID 113217263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).