4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide

C23H29BrN2O3 — CID 90126059

IUPAC4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide
SMILESO=C(NC1CCCCCCC1)c1ccc(CNC(O)(O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H29BrN2O3/c24-20-14-12-19(13-15-20)23(28,29)25-16-17-8-10-18(11-9-17)22(27)26-21-6-4-2-1-3-5-7-21/h8-15,21,25,28-29H,1-7,16H2,(H,26,27)
InChIKeyHNJHLHDYBOGHMK-UHFFFAOYSA-N
MW461.40 g/mol
LogP4.18
Rot. Bonds6

About 4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide

4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide (PubChem CID 90126059) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is 4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide.

Molecular Properties

Compound Name4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide
PubChem CID90126059
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC Name4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide
SMILESO=C(NC1CCCCCCC1)c1ccc(CNC(O)(O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H29BrN2O3/c24-20-14-12-19(13-15-20)23(28,29)25-16-17-8-10-18(11-9-17)22(27)26-21-6-4-2-1-3-5-7-21/h8-15,21,25,28-29H,1-7,16H2,(H,26,27)
InChIKeyHNJHLHDYBOGHMK-UHFFFAOYSA-N
XLogP4.18
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-cycloheptylbenzamide
CID 2843132
4-bromo-N-cyclooctylbenzamide
CID 902872
4-[(carbamoylamino)methyl]-N-cyclooctylbenzamide
CID 29206004
N-cyclopentyl-4-(hydroxymethyl)benzamide
CID 60636896
4-bromo-N-[3-(cyclooctylamino)-3-oxopropyl]benzamide
CID 24635141
N-(3-cyclohexylsulfanylpropyl)-4-[[[(4-fluorophenyl)-dihydroxymethyl]amino]methyl]benzamide
CID 90126062
4-bromo-N-(4-bromocyclohexyl)benzamide
CID 114309063
N-cyclohexyl-4-(2-pyridin-4-ylethyl)benzamide
CID 67802758
4-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 27109566
4-bromo-N-(2-hydroxycyclohexyl)benzamide
CID 3294155
4-bromo-N-(2-cyclohexylethyl)benzamide
CID 63524562
N-cyclooctyl-4-methylbenzamide
CID 3995245

Frequently Asked Questions

What is the IUPAC name of 4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide?
The IUPAC name of 4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide (CID 90126059) is 4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide.
What is the SMILES notation for 4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide?
The canonical SMILES for 4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide is O=C(NC1CCCCCCC1)c1ccc(CNC(O)(O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide?
The InChIKey is HNJHLHDYBOGHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O3/c24-20-14-12-19(13-15-20)23(28,29)25-16-17-8-10-18(11-9-17)22(27)26-21-6-4-2-1-3-5-7-21/h8-15,21,25,28-29H,1-7,16H2,(H,26,27).
What are the key properties of 4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide?
4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide has a molecular weight of 461.40 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4-bromophenyl)-dihydroxymethyl]amino]methyl]-N-cyclooctylbenzamide is sourced from PubChem (CID 90126059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).