1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide

C29H31IN4O3 — CID 11006581

IUPAC1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide
SMILESC[N+]1(Cc2cc3c(cc2NC(=O)Nc2cccc(C#N)c2)OCO3)CCC(Cc2ccccc2)CC1.[I-]
InChIInChI=1S/C29H30N4O3.HI/c1-33(12-10-22(11-13-33)14-21-6-3-2-4-7-21)19-24-16-27-28(36-20-35-27)17-26(24)32-29(34)31-25-9-5-8-23(15-25)18-30;/h2-9,15-17,22H,10-14,19-20H2,1H3,(H-,31,32,34);1H
InChIKeyZZNIUCGWZFSFNF-UHFFFAOYSA-N
MW610.50 g/mol
LogP2.53
Rot. Bonds6

About 1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide

1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide (PubChem CID 11006581) has the molecular formula C29H31IN4O3 and a molecular weight of 610.50 g/mol. Its IUPAC name is 1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide.

Molecular Properties

Compound Name1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide
PubChem CID11006581
Molecular FormulaC29H31IN4O3
Molecular Weight610.50 g/mol
Exact Mass610.14
IUPAC Name1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide
SMILESC[N+]1(Cc2cc3c(cc2NC(=O)Nc2cccc(C#N)c2)OCO3)CCC(Cc2ccccc2)CC1.[I-]
InChIInChI=1S/C29H30N4O3.HI/c1-33(12-10-22(11-13-33)14-21-6-3-2-4-7-21)19-24-16-27-28(36-20-35-27)17-26(24)32-29(34)31-25-9-5-8-23(15-25)18-30;/h2-9,15-17,22H,10-14,19-20H2,1H3,(H-,31,32,34);1H
InChIKeyZZNIUCGWZFSFNF-UHFFFAOYSA-N
XLogP2.53
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide?
The IUPAC name of 1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide (CID 11006581) is 1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide.
What is the SMILES notation for 1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide?
The canonical SMILES for 1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide is C[N+]1(Cc2cc3c(cc2NC(=O)Nc2cccc(C#N)c2)OCO3)CCC(Cc2ccccc2)CC1.[I-].
What is the InChIKey of 1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide?
The InChIKey is ZZNIUCGWZFSFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3.HI/c1-33(12-10-22(11-13-33)14-21-6-3-2-4-7-21)19-24-16-27-28(36-20-35-27)17-26(24)32-29(34)31-25-9-5-8-23(15-25)18-30;/h2-9,15-17,22H,10-14,19-20H2,1H3,(H-,31,32,34);1H.
What are the key properties of 1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide?
1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide has a molecular weight of 610.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide is sourced from PubChem (CID 11006581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).