1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea

C21H28N2O3 — CID 71457564

IUPAC1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea
SMILESCCCCOc1cc(NC(=O)NC(CC)c2ccccc2)ccc1OC
InChIInChI=1S/C21H28N2O3/c1-4-6-14-26-20-15-17(12-13-19(20)25-3)22-21(24)23-18(5-2)16-10-8-7-9-11-16/h7-13,15,18H,4-6,14H2,1-3H3,(H2,22,23,24)
InChIKeyLGYACOSDRBRDFJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP5.15
Rot. Bonds9

About 1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea

1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea (PubChem CID 71457564) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea.

Molecular Properties

Compound Name1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea
PubChem CID71457564
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea
SMILESCCCCOc1cc(NC(=O)NC(CC)c2ccccc2)ccc1OC
InChIInChI=1S/C21H28N2O3/c1-4-6-14-26-20-15-17(12-13-19(20)25-3)22-21(24)23-18(5-2)16-10-8-7-9-11-16/h7-13,15,18H,4-6,14H2,1-3H3,(H2,22,23,24)
InChIKeyLGYACOSDRBRDFJ-UHFFFAOYSA-N
XLogP5.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.15
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea?
The IUPAC name of 1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea (CID 71457564) is 1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea.
What is the SMILES notation for 1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea?
The canonical SMILES for 1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea is CCCCOc1cc(NC(=O)NC(CC)c2ccccc2)ccc1OC.
What is the InChIKey of 1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea?
The InChIKey is LGYACOSDRBRDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-4-6-14-26-20-15-17(12-13-19(20)25-3)22-21(24)23-18(5-2)16-10-8-7-9-11-16/h7-13,15,18H,4-6,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea?
1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea has a molecular weight of 356.47 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-4-methoxyphenyl)-3-(1-phenylpropyl)urea is sourced from PubChem (CID 71457564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).