1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea

C21H28N4O — CID 1256791

IUPAC1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea
SMILESCCc1ccc(N2CCN(CCNC(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N4O/c1-2-18-8-10-20(11-9-18)25-16-14-24(15-17-25)13-12-22-21(26)23-19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3,(H2,22,23,26)
InChIKeyTWJWBUDEEJXINF-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.19
Rot. Bonds6

About 1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea

1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea (PubChem CID 1256791) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea
PubChem CID1256791
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea
SMILESCCc1ccc(N2CCN(CCNC(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N4O/c1-2-18-8-10-20(11-9-18)25-16-14-24(15-17-25)13-12-22-21(26)23-19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3,(H2,22,23,26)
InChIKeyTWJWBUDEEJXINF-UHFFFAOYSA-N
XLogP3.19
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea (CID 1256791) is 1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea is CCc1ccc(N2CCN(CCNC(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea?
The InChIKey is TWJWBUDEEJXINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-2-18-8-10-20(11-9-18)25-16-14-24(15-17-25)13-12-22-21(26)23-19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3,(H2,22,23,26).
What are the key properties of 1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea?
1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea has a molecular weight of 352.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-ethylphenyl)piperazin-1-yl]ethyl]-3-phenylurea is sourced from PubChem (CID 1256791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).