4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide

C25H25BrN2O2 — CID 60572851

IUPAC4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CNC2(c3cccc(Br)c3)CCOCC2)cc1
InChIInChI=1S/C25H25BrN2O2/c26-22-6-4-5-21(17-22)25(13-15-30-16-14-25)27-18-19-9-11-20(12-10-19)24(29)28-23-7-2-1-3-8-23/h1-12,17,27H,13-16,18H2,(H,28,29)
InChIKeyZSDUVKPWHAYCMF-UHFFFAOYSA-N
MW465.39 g/mol
LogP5.50
Rot. Bonds6

About 4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide

4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide (PubChem CID 60572851) has the molecular formula C25H25BrN2O2 and a molecular weight of 465.39 g/mol. Its IUPAC name is 4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide
PubChem CID60572851
Molecular FormulaC25H25BrN2O2
Molecular Weight465.39 g/mol
Exact Mass464.11
IUPAC Name4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CNC2(c3cccc(Br)c3)CCOCC2)cc1
InChIInChI=1S/C25H25BrN2O2/c26-22-6-4-5-21(17-22)25(13-15-30-16-14-25)27-18-19-9-11-20(12-10-19)24(29)28-23-7-2-1-3-8-23/h1-12,17,27H,13-16,18H2,(H,28,29)
InChIKeyZSDUVKPWHAYCMF-UHFFFAOYSA-N
XLogP5.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.39
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-(carbamoylamino)benzamide
CID 60524682
2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol
CID 111332754
4-(3-bromophenyl)-N-methyloxan-4-amine
CID 83693917
N-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 47072703
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
4-(aminomethyl)-N-[4-(3-fluorophenyl)oxan-4-yl]benzamide
CID 119342225
N-benzyl-1-(3-bromophenyl)cyclopropane-1-carboxamide
CID 134034329
4-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]-N-cyclopropylbenzamide
CID 55556786
N-[4-[[(4-phenyloxan-4-yl)methylamino]methyl]phenyl]acetamide
CID 38066830
4-(aminomethyl)-N-[[1-(3-bromophenyl)cyclopropyl]methyl]benzamide;hydrochloride
CID 119325125
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide
CID 60526265
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 60524701

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide?
The IUPAC name of 4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide (CID 60572851) is 4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide?
The canonical SMILES for 4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(CNC2(c3cccc(Br)c3)CCOCC2)cc1.
What is the InChIKey of 4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide?
The InChIKey is ZSDUVKPWHAYCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O2/c26-22-6-4-5-21(17-22)25(13-15-30-16-14-25)27-18-19-9-11-20(12-10-19)24(29)28-23-7-2-1-3-8-23/h1-12,17,27H,13-16,18H2,(H,28,29).
What are the key properties of 4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide?
4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide has a molecular weight of 465.39 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide is sourced from PubChem (CID 60572851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).