N-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide

C21H23BrINO2 — CID 164566869

IUPACN-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1I)C1CCC(COCc2ccccc2)CC1
InChIInChI=1S/C21H23BrINO2/c22-18-10-11-20(19(23)12-18)24-21(25)17-8-6-16(7-9-17)14-26-13-15-4-2-1-3-5-15/h1-5,10-12,16-17H,6-9,13-14H2,(H,24,25)
InChIKeyXVMDMNZDWVPDJP-UHFFFAOYSA-N
MW528.23 g/mol
LogP6.02
Rot. Bonds6

About N-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide

N-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide (PubChem CID 164566869) has the molecular formula C21H23BrINO2 and a molecular weight of 528.23 g/mol. Its IUPAC name is N-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide
PubChem CID164566869
Molecular FormulaC21H23BrINO2
Molecular Weight528.23 g/mol
Exact Mass527.00
IUPAC NameN-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1I)C1CCC(COCc2ccccc2)CC1
InChIInChI=1S/C21H23BrINO2/c22-18-10-11-20(19(23)12-18)24-21(25)17-8-6-16(7-9-17)14-26-13-15-4-2-1-3-5-15/h1-5,10-12,16-17H,6-9,13-14H2,(H,24,25)
InChIKeyXVMDMNZDWVPDJP-UHFFFAOYSA-N
XLogP6.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.23
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
4-(cyclopropanecarbonylamino)-N-[3-(cyclopropylmethoxymethyl)phenyl]benzamide
CID 48584588
N-(4-bromo-2-iodophenyl)benzamide
CID 3321693
2-(cyclopropylmethoxy)ethoxymethylbenzene
CID 54083813
5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24992128
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
N-(2-bromo-5-phenylmethoxyphenyl)cyclopentanecarboxamide
CID 58221370
4-[(4-chloro-2-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 107629484
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
4-(aminomethyl)-N-(5-bromo-2-methylphenyl)cyclohexane-1-carboxamide
CID 79527030
2-[4-(cyclopropylmethoxymethyl)phenyl]acetic acid
CID 105344863
benzyl N-[[4-(phenylcarbamoyl)cyclohexyl]methyl]carbamate
CID 69455097

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide (CID 164566869) is N-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide is O=C(Nc1ccc(Br)cc1I)C1CCC(COCc2ccccc2)CC1.
What is the InChIKey of N-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide?
The InChIKey is XVMDMNZDWVPDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrINO2/c22-18-10-11-20(19(23)12-18)24-21(25)17-8-6-16(7-9-17)14-26-13-15-4-2-1-3-5-15/h1-5,10-12,16-17H,6-9,13-14H2,(H,24,25).
What are the key properties of N-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide?
N-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide has a molecular weight of 528.23 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 164566869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).