1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea

C27H28N4O2 — CID 11048458

IUPAC1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc(O)cc2CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H28N4O2/c28-18-22-7-4-8-24(16-22)29-27(33)30-26-10-9-25(32)17-23(26)19-31-13-11-21(12-14-31)15-20-5-2-1-3-6-20/h1-10,16-17,21,32H,11-15,19H2,(H2,29,30,33)
InChIKeyAUYJORIOBVNNLQ-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.36
Rot. Bonds6

About 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea

1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea (PubChem CID 11048458) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea
PubChem CID11048458
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc(O)cc2CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H28N4O2/c28-18-22-7-4-8-24(16-22)29-27(33)30-26-10-9-25(32)17-23(26)19-31-13-11-21(12-14-31)15-20-5-2-1-3-6-20/h1-10,16-17,21,32H,11-15,19H2,(H2,29,30,33)
InChIKeyAUYJORIOBVNNLQ-UHFFFAOYSA-N
XLogP5.36
TPSA88.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea (CID 11048458) is 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea is N#Cc1cccc(NC(=O)Nc2ccc(O)cc2CN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea?
The InChIKey is AUYJORIOBVNNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c28-18-22-7-4-8-24(16-22)29-27(33)30-26-10-9-25(32)17-23(26)19-31-13-11-21(12-14-31)15-20-5-2-1-3-6-20/h1-10,16-17,21,32H,11-15,19H2,(H2,29,30,33).
What are the key properties of 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea?
1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea has a molecular weight of 440.55 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 11048458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).