1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea

C28H31N4O2+ — CID 11103845

IUPAC1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea
SMILESC[N+]1(Cc2cc(O)ccc2NC(=O)Nc2cccc(C#N)c2)CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H30N4O2/c1-32(14-12-22(13-15-32)16-21-6-3-2-4-7-21)20-24-18-26(33)10-11-27(24)31-28(34)30-25-9-5-8-23(17-25)19-29/h2-11,17-18,22H,12-16,20H2,1H3,(H2-,30,31,33,34)/p+1
InChIKeyGUTYBXUEHQNHMD-UHFFFAOYSA-O
MW455.58 g/mol
LogP5.51
Rot. Bonds6

About 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea

1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea (PubChem CID 11103845) has the molecular formula C28H31N4O2+ and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea
PubChem CID11103845
Molecular FormulaC28H31N4O2+
Molecular Weight455.58 g/mol
Exact Mass455.24
IUPAC Name1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea
SMILESC[N+]1(Cc2cc(O)ccc2NC(=O)Nc2cccc(C#N)c2)CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H30N4O2/c1-32(14-12-22(13-15-32)16-21-6-3-2-4-7-21)20-24-18-26(33)10-11-27(24)31-28(34)30-25-9-5-8-23(17-25)19-29/h2-11,17-18,22H,12-16,20H2,1H3,(H2-,30,31,33,34)/p+1
InChIKeyGUTYBXUEHQNHMD-UHFFFAOYSA-O
XLogP5.51
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea (CID 11103845) is 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea is C[N+]1(Cc2cc(O)ccc2NC(=O)Nc2cccc(C#N)c2)CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea?
The InChIKey is GUTYBXUEHQNHMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30N4O2/c1-32(14-12-22(13-15-32)16-21-6-3-2-4-7-21)20-24-18-26(33)10-11-27(24)31-28(34)30-25-9-5-8-23(17-25)19-29/h2-11,17-18,22H,12-16,20H2,1H3,(H2-,30,31,33,34)/p+1.
What are the key properties of 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea?
1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea has a molecular weight of 455.58 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 11103845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).