1-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea

C21H27ClN4O2 — CID 15989711

IUPAC1-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
SMILESCOc1ccc(N2CCN(CCCNC(=O)Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H27ClN4O2/c1-28-18-9-7-17(8-10-18)26-15-13-25(14-16-26)12-4-11-23-21(27)24-20-6-3-2-5-19(20)22/h2-3,5-10H,4,11-16H2,1H3,(H2,23,24,27)
InChIKeyGCBDCCIKZVCEDQ-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.68
Rot. Bonds7

About 1-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea

1-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea (PubChem CID 15989711) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
PubChem CID15989711
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name1-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
SMILESCOc1ccc(N2CCN(CCCNC(=O)Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H27ClN4O2/c1-28-18-9-7-17(8-10-18)26-15-13-25(14-16-26)12-4-11-23-21(27)24-20-6-3-2-5-19(20)22/h2-3,5-10H,4,11-16H2,1H3,(H2,23,24,27)
InChIKeyGCBDCCIKZVCEDQ-UHFFFAOYSA-N
XLogP3.68
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.68
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-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea (CID 15989711) is 1-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea is COc1ccc(N2CCN(CCCNC(=O)Nc3ccccc3Cl)CC2)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea?
The InChIKey is GCBDCCIKZVCEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-28-18-9-7-17(8-10-18)26-15-13-25(14-16-26)12-4-11-23-21(27)24-20-6-3-2-5-19(20)22/h2-3,5-10H,4,11-16H2,1H3,(H2,23,24,27).
What are the key properties of 1-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea?
1-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea has a molecular weight of 402.93 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea is sourced from PubChem (CID 15989711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).