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

C28H35N5O2 — CID 155515982

IUPAC1-(N-benzylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
SMILESCOc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H35N5O2/c1-35-27-16-9-8-15-26(27)32-21-19-31(20-22-32)18-10-17-29-28(34)30-33(25-13-6-3-7-14-25)23-24-11-4-2-5-12-24/h2-9,11-16H,10,17-23H2,1H3,(H2,29,30,34)
InChIKeyQAESTHCUZJPQGF-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.13
Rot. Bonds10

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

1-(N-benzylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea (PubChem CID 155515982) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 1-(N-benzylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(N-benzylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
PubChem CID155515982
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name1-(N-benzylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
SMILESCOc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H35N5O2/c1-35-27-16-9-8-15-26(27)32-21-19-31(20-22-32)18-10-17-29-28(34)30-33(25-13-6-3-7-14-25)23-24-11-4-2-5-12-24/h2-9,11-16H,10,17-23H2,1H3,(H2,29,30,34)
InChIKeyQAESTHCUZJPQGF-UHFFFAOYSA-N
XLogP4.13
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(N-benzylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea?
The IUPAC name of 1-(N-benzylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea (CID 155515982) is 1-(N-benzylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea.
What is the SMILES notation for 1-(N-benzylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea?
The canonical SMILES for 1-(N-benzylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea is COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(N-benzylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea?
The InChIKey is QAESTHCUZJPQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-35-27-16-9-8-15-26(27)32-21-19-31(20-22-32)18-10-17-29-28(34)30-33(25-13-6-3-7-14-25)23-24-11-4-2-5-12-24/h2-9,11-16H,10,17-23H2,1H3,(H2,29,30,34).
What are the key properties of 1-(N-benzylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea?
1-(N-benzylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea has a molecular weight of 473.62 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-benzylanilino)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea is sourced from PubChem (CID 155515982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).