1-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea

C28H42N6O4 — CID 3043235

IUPAC1-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea
SMILESCCOc1ccccc1NC(=O)NCCCN1CCN(CCCNC(=O)Nc2ccccc2OCC)CC1
InChIInChI=1S/C28H42N6O4/c1-3-37-25-13-7-5-11-23(25)31-27(35)29-15-9-17-33-19-21-34(22-20-33)18-10-16-30-28(36)32-24-12-6-8-14-26(24)38-4-2/h5-8,11-14H,3-4,9-10,15-22H2,1-2H3,(H2,29,31,35)(H2,30,32,36)
InChIKeyHKFGEWDFXRKTNO-UHFFFAOYSA-N
MW526.68 g/mol
LogP3.83
Rot. Bonds14

About 1-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea

1-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea (PubChem CID 3043235) has the molecular formula C28H42N6O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea
PubChem CID3043235
Molecular FormulaC28H42N6O4
Molecular Weight526.68 g/mol
Exact Mass526.33
IUPAC Name1-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea
SMILESCCOc1ccccc1NC(=O)NCCCN1CCN(CCCNC(=O)Nc2ccccc2OCC)CC1
InChIInChI=1S/C28H42N6O4/c1-3-37-25-13-7-5-11-23(25)31-27(35)29-15-9-17-33-19-21-34(22-20-33)18-10-16-30-28(36)32-24-12-6-8-14-26(24)38-4-2/h5-8,11-14H,3-4,9-10,15-22H2,1-2H3,(H2,29,31,35)(H2,30,32,36)
InChIKeyHKFGEWDFXRKTNO-UHFFFAOYSA-N
XLogP3.83
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea (CID 3043235) is 1-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea is CCOc1ccccc1NC(=O)NCCCN1CCN(CCCNC(=O)Nc2ccccc2OCC)CC1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea?
The InChIKey is HKFGEWDFXRKTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O4/c1-3-37-25-13-7-5-11-23(25)31-27(35)29-15-9-17-33-19-21-34(22-20-33)18-10-16-30-28(36)32-24-12-6-8-14-26(24)38-4-2/h5-8,11-14H,3-4,9-10,15-22H2,1-2H3,(H2,29,31,35)(H2,30,32,36).
What are the key properties of 1-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea?
1-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea has a molecular weight of 526.68 g/mol, XLogP of 3.83, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[3-[4-[3-[(2-ethoxyphenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea is sourced from PubChem (CID 3043235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).