1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea

C21H28N4O2 — CID 2947278

IUPAC1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea
SMILESCOc1ccc(N2CCN(CCCNC(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-27-20-10-8-19(9-11-20)25-16-14-24(15-17-25)13-5-12-22-21(26)23-18-6-3-2-4-7-18/h2-4,6-11H,5,12-17H2,1H3,(H2,22,23,26)
InChIKeyBLBMCQZYNKYIHZ-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.03
Rot. Bonds7

About 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea

1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea (PubChem CID 2947278) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea
PubChem CID2947278
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea
SMILESCOc1ccc(N2CCN(CCCNC(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-27-20-10-8-19(9-11-20)25-16-14-24(15-17-25)13-5-12-22-21(26)23-18-6-3-2-4-7-18/h2-4,6-11H,5,12-17H2,1H3,(H2,22,23,26)
InChIKeyBLBMCQZYNKYIHZ-UHFFFAOYSA-N
XLogP3.03
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea?
The IUPAC name of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea (CID 2947278) is 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea?
The canonical SMILES for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea is COc1ccc(N2CCN(CCCNC(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea?
The InChIKey is BLBMCQZYNKYIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-27-20-10-8-19(9-11-20)25-16-14-24(15-17-25)13-5-12-22-21(26)23-18-6-3-2-4-7-18/h2-4,6-11H,5,12-17H2,1H3,(H2,22,23,26).
What are the key properties of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea?
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea has a molecular weight of 368.48 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-phenylurea is sourced from PubChem (CID 2947278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).