3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide

C26H27IN2O2 — CID 118063244

IUPAC3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CCN(C)CC4)cc3)cc2)cc1I
InChIInChI=1S/C26H27IN2O2/c1-18-3-4-21(17-25(18)27)26(30)28-22-9-5-19(6-10-22)20-7-11-23(12-8-20)31-24-13-15-29(2)16-14-24/h3-12,17,24H,13-16H2,1-2H3,(H,28,30)
InChIKeyMWZMFSLFTHKHSP-UHFFFAOYSA-N
MW526.42 g/mol
LogP5.99
Rot. Bonds5

About 3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide

3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide (PubChem CID 118063244) has the molecular formula C26H27IN2O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
PubChem CID118063244
Molecular FormulaC26H27IN2O2
Molecular Weight526.42 g/mol
Exact Mass526.11
IUPAC Name3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CCN(C)CC4)cc3)cc2)cc1I
InChIInChI=1S/C26H27IN2O2/c1-18-3-4-21(17-25(18)27)26(30)28-22-9-5-19(6-10-22)20-7-11-23(12-8-20)31-24-13-15-29(2)16-14-24/h3-12,17,24H,13-16H2,1-2H3,(H,28,30)
InChIKeyMWZMFSLFTHKHSP-UHFFFAOYSA-N
XLogP5.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide?
The IUPAC name of 3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide (CID 118063244) is 3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide.
What is the SMILES notation for 3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide?
The canonical SMILES for 3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CCN(C)CC4)cc3)cc2)cc1I.
What is the InChIKey of 3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide?
The InChIKey is MWZMFSLFTHKHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27IN2O2/c1-18-3-4-21(17-25(18)27)26(30)28-22-9-5-19(6-10-22)20-7-11-23(12-8-20)31-24-13-15-29(2)16-14-24/h3-12,17,24H,13-16H2,1-2H3,(H,28,30).
What are the key properties of 3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide?
3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide has a molecular weight of 526.42 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide is sourced from PubChem (CID 118063244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).